 

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


          programm execution  on    02/12/2025    at   10:20:31

          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  2.51334442085824  2.85788409375187
                    2  2.51904901946736  2.86437070238813


 *******************************************************************************
                                 <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   2.47330   2.51334    721   2.85788   0.020646656
           2    714   2.47886   2.51905    721   2.86437   0.020649804

          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 2.8579  1   4                     1    1   1
                                               1 Al     3 0.28
                                               2 Ti     4 0.23
                                               3 V      5 0.24
                                               4 Cr     6 0.25
     2   4   2     0    0    0 2.8644  1   4                     2    1   2
                                               5 Al     3 0.23
                                               6 Ti     4 0.27
                                               7 V      5 0.26
                                               8 Cr     6 0.25
   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   2.5133  2.8579   1  0.275   1
     2  Ti_1    4   4  18   1   2.5133  2.8579   1  0.228   1
     3  V_1     4   5  18   1   2.5133  2.8579   1  0.245   1
     4  Cr_1    4   6  18   1   2.5133  2.8579   1  0.253   1
     5  Al_2    4   3  10   2   2.5190  2.8644   1  0.225   2
     6  Ti_2    4   4  18   2   2.5190  2.8644   1  0.272   2
     7  V_2     4   5  18   2   2.5190  2.8644   1  0.255   2
     8  Cr_2    4   6  18   2   2.5190  2.8644   1  0.247   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_eta0.1.pot
  


 *******************************************************************************
                            parameters for SCF-cycle
 *******************************************************************************
          pot-file  :  AlTiVCr_eta0.1.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     :     -0.1100     -0.0617      0.0000
     type  2 Ti_1     :      0.1511      0.1994      0.0000
     type  3 V_1      :      0.0544      0.1026      0.0000
     type  4 Cr_1     :     -0.2590     -0.2107      0.6000
     type  5 Al_2     :     -0.1249     -0.0766      0.0000
     type  6 Ti_2     :      0.1361      0.1844      0.0000
     type  7 V_2      :      0.0392      0.0875      0.0000
     type  8 Cr_2     :     -0.2732     -0.2249      0.6000
     sum              :     -0.0966     -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  13.06167   0.06167  -0.00000    1  -0.00031   0.00022
       2   721  22  21.80062  -0.19938  -0.00000    1  -0.00031   0.00022
       3   721  23  22.89736  -0.10264  -0.00000    1  -0.00031   0.00022
       4   721  24  24.21073   0.21073   0.00000    1  -0.00031   0.00022
       5   721  13  13.07658   0.07658   0.00000    2   0.00031  -0.00022
       6   721  22  21.81558  -0.18442   0.00000    2   0.00031  -0.00022
       7   721  23  22.91253  -0.08747   0.00000    2   0.00031  -0.00022
       8   721  24  24.22492   0.22492  -0.00000    2   0.00031  -0.00022

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


 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.722498
 *******************************************************************************



 *******************************************************************************
                                  <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  =  -1.696

          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    -109.257098     2     2    core     -
          Al     1  13   2  s  1/2      -6.612041     2     4    core     -
          Al     1  13   2  p  1/2      -3.857202
          Al     1  13   2  p  3/2      -3.824921     6    10    core     -

          Ti     2  22   1  s  1/2    -355.678789     2     2    core     -
          Ti     2  22   2  s  1/2     -38.172640     2     4    core     -
          Ti     2  22   2  p  1/2     -31.730161
          Ti     2  22   2  p  3/2     -31.307075     6    10    core     -
          Ti     2  22   3  s  1/2      -3.433222     2    12    core     -
          Ti     2  22   3  p  1/2      -1.751939
          Ti     2  22   3  p  3/2      -1.704129     6    18    core     -

          V      3  23   1  s  1/2    -392.028728     2     2    core     -
          V      3  23   2  s  1/2     -42.964515     2     4    core     -
          V      3  23   2  p  1/2     -36.090643
          V      3  23   2  p  3/2     -35.570260     6    10    core     -
          V      3  23   3  s  1/2      -3.952941     2    12    core     -
          V      3  23   3  p  1/2      -2.101381
          V      3  23   3  p  3/2      -2.040577     6    18    core     -

          Cr     4  24   1  s  1/2    -429.771418     2     2    core     -
          Cr     4  24   2  s  1/2     -47.558982     2     4    core     -
          Cr     4  24   2  p  1/2     -40.252841
          Cr     4  24   2  p  3/2     -39.618867     6    10    core     -
          Cr     4  24   3  s  1/2      -4.082801     2    12    core     -
          Cr     4  24   3  p  1/2      -2.066849
          Cr     4  24   3  p  3/2      -1.992270     6    18    core     -

          Al     5  13   1  s  1/2    -109.248976     2     2    core     -
          Al     5  13   2  s  1/2      -6.603775     2     4    core     -
          Al     5  13   2  p  1/2      -3.848937
          Al     5  13   2  p  3/2      -3.816655     6    10    core     -

          Ti     6  22   1  s  1/2    -355.670701     2     2    core     -
          Ti     6  22   2  s  1/2     -38.164506     2     4    core     -
          Ti     6  22   2  p  1/2     -31.722036
          Ti     6  22   2  p  3/2     -31.298949     6    10    core     -
          Ti     6  22   3  s  1/2      -3.424750     2    12    core     -
          Ti     6  22   3  p  1/2      -1.743434
          Ti     6  22   3  p  3/2      -1.695621     6    18    core     -

          V      7  23   1  s  1/2    -392.020510     2     2    core     -
          V      7  23   2  s  1/2     -42.956261     2     4    core     -
          V      7  23   2  p  1/2     -36.082396
          V      7  23   2  p  3/2     -35.562012     6    10    core     -
          V      7  23   3  s  1/2      -3.944381     2    12    core     -
          V      7  23   3  p  1/2      -2.092781
          V      7  23   3  p  3/2      -2.031973     6    18    core     -

          Cr     8  24   1  s  1/2    -429.763868     2     2    core     -
          Cr     8  24   2  s  1/2     -47.551404     2     4    core     -
          Cr     8  24   2  p  1/2     -40.245267
          Cr     8  24   2  p  3/2     -39.611293     6    10    core     -
          Cr     8  24   3  s  1/2      -4.074957     2    12    core     -
          Cr     8  24   3  p  1/2      -2.058962
          Cr     8  24   3  p  3/2      -1.984377     6    18    core     -



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



 *******************************************************************************
          Fermi energy fixed by <SCFINITPOT>
          EFERMI =   0.742085 Ry    using DOS
          DOS written to file  AlTiVCr_eta0.1_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    -109.25709803      -345264.411    -0.997
   1   1s1/2  1/2  -1   1    -109.25709803       345264.411     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.61204077       -23313.683    -1.000
   1   2s1/2  1/2  -1   1      -6.61204077        23313.683     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  19      -3.82492063        -3539.150    -1.000
   1   2p3/2 -1/2  -2   1      -3.82492063        -1179.717    -0.333
   1   2p1/2 -1/2   1   4      -3.85720209        -5997.399     0.333
   1   2p3/2  1/2  -2   1      -3.82492063         1179.717     0.333
   1   2p1/2  1/2   1   1      -3.85720209         5997.399    -0.333
   1   2p3/2  3/2  -2   1      -3.82492063         3539.150     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    -355.67878897     -1761376.231    -0.992
   2   1s1/2  1/2  -1   1    -355.67878897      1761376.231     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.17264016      -154137.886    -0.999
   2   2s1/2  1/2  -1   1     -38.17264016       154137.886     0.999
                                                     -0.000     0.000

   2   2p3/2 -3/2  -2  10     -31.30707455       -25850.711    -0.998
   2   2p3/2 -1/2  -2   1     -31.30707455        -8616.904    -0.333
   2   2p1/2 -1/2   1   4     -31.73016057       -45075.682     0.332
   2   2p3/2  1/2  -2   1     -31.30707455         8616.904     0.333
   2   2p1/2  1/2   1   1     -31.73016057        45075.682    -0.332
   2   2p3/2  3/2  -2   1     -31.30707455        25850.711     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.43322171       -21131.096    -1.000
   2   3s1/2  1/2  -1   1      -3.43322171        21131.096     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  13      -1.70412892        -2947.843    -1.000
   2   3p3/2 -1/2  -2   1      -1.70412892         -982.614    -0.333
   2   3p1/2 -1/2   1   4      -1.75193851        -5155.155     0.333
   2   3p3/2  1/2  -2   1      -1.70412892          982.614     0.333
   2   3p1/2  1/2   1   1      -1.75193851         5155.155    -0.333
   2   3p3/2  3/2  -2   1      -1.70412892         2947.843     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    -392.02872805     -2023761.312    -0.991
   3   1s1/2  1/2  -1   1    -392.02872805      2023761.312     0.991
                                                     -0.000     0.000

   3   2s1/2 -1/2  -1   7     -42.96451531      -180159.448    -0.998
   3   2s1/2  1/2  -1   1     -42.96451531       180159.448     0.998
                                                      0.000     0.000

   3   2p3/2 -3/2  -2   9     -35.57025961       -30280.196    -0.998
   3   2p3/2 -1/2  -2   1     -35.57025961       -10093.399    -0.333
   3   2p1/2 -1/2   1   4     -36.09064318       -53020.991     0.332
   3   2p3/2  1/2  -2   1     -35.57025961        10093.399     0.333
   3   2p1/2  1/2   1   1     -36.09064318        53020.991    -0.332
   3   2p3/2  3/2  -2   1     -35.57025961        30280.196     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.95294079       -25218.255    -1.000
   3   3s1/2  1/2  -1   1      -3.95294079        25218.255     1.000
                                                     -0.000     0.000

   3   3p3/2 -3/2  -2  14      -2.04057732        -3562.443    -1.000
   3   3p3/2 -1/2  -2   1      -2.04057732        -1187.481    -0.333
   3   3p1/2 -1/2   1   4      -2.10138075        -6258.794     0.333
   3   3p3/2  1/2  -2   1      -2.04057732         1187.481     0.333
   3   3p1/2  1/2   1   1      -2.10138075         6258.794    -0.333
   3   3p3/2  3/2  -2   1      -2.04057732         3562.443     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    -429.77128754     -2312263.182    -0.990
   4   1s1/2  1/2  -1   2    -429.77154839      2312259.867     0.990
                                                     -3.315     0.000

   4   2s1/2 -1/2  -1   7     -47.55078855      -209199.924    -0.998
   4   2s1/2  1/2  -1   3     -47.56717791       209110.543     0.998
                                                    -89.380     0.000

   4   2p3/2 -3/2  -2   9     -39.61240808       -35211.654    -0.998
   4   2p3/2 -1/2  -2   4     -39.61665798       -11540.151    -0.350
   4   2p1/2 -1/2   1   5     -40.25500544       -62101.473     0.349
   4   2p3/2  1/2  -2   3     -39.62096388        11941.258     0.315
   4   2p1/2  1/2   1   3     -40.25079221        61715.710    -0.314
   4   2p3/2  3/2  -2   3     -39.62532810        35196.538     0.998
                                                      0.228     0.000

   4   3s1/2 -1/2  -1  11      -4.06339900       -29422.558    -1.000
   4   3s1/2  1/2  -1   3      -4.10220293        29457.719     1.000
                                                     35.162    -0.000

   4   3p3/2 -3/2  -2  15      -1.97339506        -4162.503    -1.000
   4   3p3/2 -1/2  -2   4      -1.98247409        -1139.888    -0.665
   4   3p1/2 -1/2   1   5      -2.07667496        -7614.159     0.665
   4   3p3/2  1/2  -2   4      -1.99379968         2404.112    -0.181
   4   3p1/2  1/2   1   4      -2.06529606         6341.741     0.181
   4   3p3/2  3/2  -2   3      -2.01114798         4170.778     1.000
                                                      0.081    -0.000

  ---------------------------------------------------------
                                                    -57.225
                                      (S)           -57.534
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00005914

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.24897558      -345264.432    -0.997
   5   1s1/2  1/2  -1   1    -109.24897558       345264.432     0.997
                                                     -0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.60377488       -23314.238    -1.000
   5   2s1/2  1/2  -1   1      -6.60377488        23314.238     1.000
                                                      0.000     0.000

   5   2p3/2 -3/2  -2  19      -3.81665481        -3539.272    -1.000
   5   2p3/2 -1/2  -2   1      -3.81665481        -1179.757    -0.333
   5   2p1/2 -1/2   1   4      -3.84893748        -5997.603     0.333
   5   2p3/2  1/2  -2   1      -3.81665481         1179.757     0.333
   5   2p1/2  1/2   1   1      -3.84893748         5997.603    -0.333
   5   2p3/2  3/2  -2   1      -3.81665481         3539.272     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    -355.67070060     -1761376.244    -0.992
   6   1s1/2  1/2  -1   1    -355.67070060      1761376.244     0.992
                                                      0.000     0.000

   6   2s1/2 -1/2  -1   8     -38.16450583      -154138.108    -0.999
   6   2s1/2  1/2  -1   1     -38.16450583       154138.108     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.29894881       -25850.750    -0.998
   6   2p3/2 -1/2  -2   1     -31.29894881        -8616.917    -0.333
   6   2p1/2 -1/2   1   4     -31.72203551       -45075.749     0.332
   6   2p3/2  1/2  -2   1     -31.29894881         8616.917     0.333
   6   2p1/2  1/2   1   1     -31.72203551        45075.749    -0.332
   6   2p3/2  3/2  -2   1     -31.29894881        25850.750     0.998
                                                     -0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.42474985       -21132.139    -1.000
   6   3s1/2  1/2  -1   1      -3.42474985        21132.139     1.000
                                                     -0.000    -0.000

   6   3p3/2 -3/2  -2  13      -1.69562122        -2947.861    -1.000
   6   3p3/2 -1/2  -2   1      -1.69562122         -982.620    -0.333
   6   3p1/2 -1/2   1   4      -1.74343424        -5155.211     0.333
   6   3p3/2  1/2  -2   1      -1.69562122          982.620     0.333
   6   3p1/2  1/2   1   1      -1.74343424         5155.211    -0.333
   6   3p3/2  3/2  -2   1      -1.69562122         2947.861     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   6    -392.02050998     -2023761.329    -0.991
   7   1s1/2  1/2  -1   1    -392.02050998      2023761.329     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -42.95626074      -180159.634    -0.998
   7   2s1/2  1/2  -1   1     -42.95626074       180159.634     0.998
                                                      0.000     0.000

   7   2p3/2 -3/2  -2   9     -35.56201183       -30280.229    -0.998
   7   2p3/2 -1/2  -2   1     -35.56201183       -10093.410    -0.333
   7   2p1/2 -1/2   1   4     -36.08239599       -53021.046     0.332
   7   2p3/2  1/2  -2   1     -35.56201183        10093.410     0.333
   7   2p1/2  1/2   1   1     -36.08239599        53021.046    -0.332
   7   2p3/2  3/2  -2   1     -35.56201183        30280.229     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94438129       -25219.489    -1.000
   7   3s1/2  1/2  -1   1      -3.94438129        25219.489     1.000
                                                      0.000     0.000

   7   3p3/2 -3/2  -2  14      -2.03197284        -3562.590    -1.000
   7   3p3/2 -1/2  -2   1      -2.03197284        -1187.530    -0.333
   7   3p1/2 -1/2   1   4      -2.09278122        -6259.063     0.333
   7   3p3/2  1/2  -2   1      -2.03197284         1187.530     0.333
   7   3p1/2  1/2   1   1      -2.09278122         6259.063    -0.333
   7   3p3/2  3/2  -2   1      -2.03197284         3562.590     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    -429.76373811     -2312263.199    -0.990
   8   1s1/2  1/2  -1   2    -429.76399879      2312259.886     0.990
                                                     -3.313     0.000

   8   2s1/2 -1/2  -1   7     -47.54321580      -209200.043    -0.998
   8   2s1/2  1/2  -1   3     -47.55959430       209110.722     0.998
                                                    -89.321     0.000

   8   2p3/2 -3/2  -2   9     -39.60483855       -35211.675    -0.998
   8   2p3/2 -1/2  -2   4     -39.60908566       -11540.284    -0.350
   8   2p1/2 -1/2   1   5     -40.24743063       -62101.397     0.349
   8   2p3/2  1/2  -2   3     -39.61338871        11941.125     0.315
   8   2p1/2  1/2   1   3     -40.24322019        61715.890    -0.314
   8   2p3/2  3/2  -2   3     -39.61775000        35196.568     0.998
                                                      0.228     0.000

   8   3s1/2 -1/2  -1  11      -4.05556761       -29423.888    -1.000
   8   3s1/2  1/2  -1   3      -4.09434809        29459.011     1.000
                                                     35.123    -0.000

   8   3p3/2 -3/2  -2  15      -1.96551279        -4162.726    -1.000
   8   3p3/2 -1/2  -2   4      -1.97458840        -1139.953    -0.665
   8   3p1/2 -1/2   1   5      -2.06878036        -7614.551     0.665
   8   3p3/2  1/2  -2   4      -1.98590888         2403.354    -0.181
   8   3p1/2  1/2   1   4      -2.05740663         6342.962     0.181
   8   3p3/2  3/2  -2   3      -2.00324381         4170.992     1.000
                                                      0.079    -0.000

  ---------------------------------------------------------
                                                    -57.204
                                      (S)           -57.511
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00005810


 *******************************************************************************
                                <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       -0.0371906097
                  INT       -0.0371906097     RAT   1.0000000000
 IT   1  spin     DNS        0.0000207157
                  INT        0.0000207157     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008160
                  INT        0.0000008160     RAT   1.0000000000
 IT   2  charge   DNS       -0.0205056494
                  INT       -0.0205056494     RAT   1.0000000000
 IT   2  spin     DNS        0.0000389185
                  INT        0.0000389185     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000330265
                  INT        0.0000330265     RAT   1.0000000000
 IT   3  charge   DNS       -0.0126919386
                  INT       -0.0126919386     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002629742
                  INT       -0.0002629742     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000341173
                  INT        0.0000341173     RAT   1.0000000000
 IT   4  charge   DNS       -0.0720700749
                  INT       -0.0720700749     RAT   1.0000000000
 IT   4  spin     DNS       -0.0012164033
                  INT       -0.0012164033     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000081513
                  INT        0.0000081513     RAT   1.0000000000
 IT   5  charge   DNS       -0.0373767524
                  INT       -0.0373767524     RAT   1.0000000000
 IT   5  spin     DNS        0.0000475529
                  INT        0.0000475529     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000003240
                  INT        0.0000003240     RAT   1.0000000001
 IT   6  charge   DNS       -0.0361108984
                  INT       -0.0361108984     RAT   1.0000000000
 IT   6  spin     DNS        0.0005821466
                  INT        0.0005821466     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000279935
                  INT        0.0000279935     RAT   1.0000000000
 IT   7  charge   DNS       -0.0242617599
                  INT       -0.0242617599     RAT   1.0000000000
 IT   7  spin     DNS        0.0005280760
                  INT        0.0005280760     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000415123
                  INT        0.0000415123     RAT   1.0000000000
 IT   8  charge   DNS       -0.0710346714
                  INT       -0.0710346714     RAT   1.0000000000
 IT   8  spin     DNS       -0.0013543114
                  INT       -0.0013543114     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000077335
                  INT        0.0000077335     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.7898068937
 <SCF>:     TOTDOSEF    23.7019625509  TOTDOSEFX   23.7019625509

 <CHRDNS>:  TOTNOS       8.7898068937  DQ          -0.2101931063
 <CHRDNS>:  TOTDOS      23.7019625509  TOTDOSX     23.7019625509


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.21019311 els.
 E_F CORRECTION      0.00886817
 NEW FERMI ENERGY    0.75095275


  33 E= 0.7510 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2293   1.0146   -0.0034  -0.0009   0.00000  0.00000    -3.01 s     -0.00
  p    1.6014   1.4869   -0.0313   0.0017  -0.00005  0.00001    -0.01 ns    -0.00
  d    1.6082   0.3703    0.0098   0.0021   0.00008  0.00001    -0.02 cor   -0.00
  f    0.3217   0.0685    0.0015   0.0004   0.00004  0.00000   -0.01
 sum   3.7606   2.9403   -0.0234   0.0033   0.00006  0.00003    -3.05 v+c   -3.05
 E_band         1.37485237 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7510 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2057   0.6285   -0.0040  -0.0001   0.00000  0.00000    -1.19 s     -0.00
  p    1.7285   0.8433   -0.0273   0.0031   0.00022  0.00001    -0.01 ns    -0.00
  d   13.3786   4.5756   -0.1609  -0.0017  -0.00220  0.00018     0.03 cor   -0.00
  f    0.3789   0.0825    0.0016   0.0004   0.00004  0.00000   -0.01
 sum  15.6916   6.1300   -0.1906   0.0018  -0.00193  0.00019    -1.17 v+c   -1.17
 E_band         3.58786856 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7510 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.6679   -0.0040  -0.0002   0.00000  0.00000    -1.80 s     -0.00
  p    1.6814   0.9015   -0.0282   0.0030   0.00018  0.00001    -0.01 ns    -0.00
  d   15.1216   5.3141   -0.1742  -0.0058  -0.00591  0.00019     0.06 cor   -0.00
  f    0.3607   0.0782    0.0016   0.0004   0.00004  0.00000   -0.01
 sum  17.3712   6.9616   -0.2048  -0.0025  -0.00569  0.00021    -1.75 v+c   -1.75
 E_band         4.09108594 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7510 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2515   0.5472   -0.0066   0.0055   0.00000 -0.00000    28.66 s    -57.53
  p    1.8968   0.6820   -0.0272   0.0111   0.00055 -0.00005    -0.18 ns     0.31
  d    5.4418   0.9271    0.4372   0.0596  -0.01384 -0.00095    -0.47 cor  -57.22
  f    0.3025   0.0656    0.0024   0.0006   0.00003  0.00001   -0.01
 sum   7.8925   2.2219    0.4058   0.0768  -0.01327 -0.00099    28.00 v+c  -29.22
 E_band         1.27389347 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7510 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2825   1.0056   -0.0035  -0.0008   0.00000  0.00000    -2.81 s     -0.00
  p    1.6748   1.4642   -0.0242   0.0023   0.00003  0.00001    -0.01 ns     0.00
  d    1.4930   0.3721    0.0054   0.0020   0.00029  0.00001    -0.02 cor   -0.00
  f    0.2811   0.0687    0.0000   0.0003   0.00011  0.00001   -0.00
 sum   3.7313   2.9106   -0.0223   0.0038   0.00044  0.00003    -2.85 v+c   -2.85
 E_band         1.35933366 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7510 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2421   0.6217   -0.0035   0.0000   0.00000  0.00000    -0.57 s      0.00
  p    1.6977   0.8362   -0.0152   0.0034   0.00028  0.00001    -0.02 ns    -0.00
  d   15.7423   4.3759   -0.0552   0.0025   0.00074  0.00020     0.03 cor   -0.00
  f    0.3346   0.0825    0.0000   0.0004   0.00013  0.00001   -0.01
 sum  18.0166   5.9164   -0.0739   0.0063   0.00115  0.00021    -0.56 v+c   -0.56
 E_band         3.45968277 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7510 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2458   0.6602   -0.0035  -0.0001   0.00000  0.00000    -1.18 s      0.00
  p    1.6681   0.8925   -0.0167   0.0033   0.00025  0.00001    -0.02 ns    -0.00
  d   18.8505   5.1333   -0.1110  -0.0012  -0.00143  0.00028     0.08 cor   -0.00
  f    0.3181   0.0782    0.0000   0.0004   0.00012  0.00001   -0.00
 sum  21.0826   6.7643   -0.1312   0.0024  -0.00106  0.00030    -1.13 v+c   -1.13
 E_band         3.98518738 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7510 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2900   0.5391   -0.0054   0.0057   0.00000 -0.00000    28.79 s    -57.51
  p    1.8178   0.6753   -0.0109   0.0111   0.00050 -0.00005    -0.18 ns     0.31
  d    4.5845   0.8947    0.3215   0.0542  -0.00919 -0.00083    -0.42 cor  -57.20
  f    0.2699   0.0657    0.0010   0.0006   0.00009  0.00001   -0.01
 sum   6.9622   2.1748    0.3062   0.0715  -0.00860 -0.00087    28.19 v+c  -29.02
 E_band         1.23793011 [Ry]
 -------------------------------------------------------------------------------
 TOT  23.7020   9.0000             0.0410           -0.00023
 E_band         5.08951654 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.940320419923147     
 <SCF>:   QEL    24.129956158761459     
 <SCF>:   QEL    24.961580763916530     
 <SCF>:   QEL    20.221918147931550     
 <SCF>:   QEL    12.910599612563121     
 <SCF>:   QEL    23.916363213069701     
 <SCF>:   QEL    24.764271171258763     
 <SCF>:   QEL    20.174790391725530     

          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  12.94032  -0.05968   0.00000    1  -0.00600   0.00420
       2   721  22  24.12996   2.12996   0.00000    1  -0.00600   0.00420
       3   721  23  24.96158   1.96158   0.00000    1  -0.00600   0.00420
       4   721  24  20.22192  -3.77808   0.00000    1  -0.00600   0.00420
       5   721  13  12.91060  -0.08940   0.00000    2   0.00600  -0.00420
       6   721  22  23.91636   1.91636  -0.00000    2   0.00600  -0.00420
       7   721  23  24.76427   1.76427  -0.00000    2   0.00600  -0.00420
       8   721  24  20.17479  -3.82521  -0.00000    2   0.00600  -0.00420

     total energy       -3082.66610698

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.758259
 *******************************************************************************

     rms-error for type  1:  V =  1.1480D+00     B =  3.7051D-03
     rms-error for type  2:  V =  2.7253D+01     B =  3.8178D-03
     rms-error for type  3:  V =  2.4250D+01     B =  3.4510D-03
     rms-error for type  4:  V =  4.7412D+01     B =  6.6501D-02
     rms-error for type  5:  V =  1.7591D+00     B =  4.0146D-03
     rms-error for type  6:  V =  2.4591D+01     B =  4.7354D-03
     rms-error for type  7:  V =  2.1744D+01     B =  4.1880D-03
     rms-error for type  8:  V =  4.8485D+01     B =  6.7953D-02
     iter.   1     average:  V =  4.8485D+01     B =  6.7953D-02

     execution time for last iteration        16.259 sec


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


 *******************************************************************************
   1 ERR 0.485E+02 0.680E-01 EF  0.75095  0.00887 D  23.702 M   0.0410  -0.0002
     ETOT      -3082.66610698    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  =  -1.556

          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    -109.269571     2     2    core     -
          Al     1  13   2  s  1/2      -6.623254     2     4    core     -
          Al     1  13   2  p  1/2      -3.868411
          Al     1  13   2  p  3/2      -3.836121     6    10    core     -

          Ti     2  22   1  s  1/2    -355.492543     2     2    core     -
          Ti     2  22   2  s  1/2     -37.990726     2     4    core     -
          Ti     2  22   2  p  1/2     -31.547419
          Ti     2  22   2  p  3/2     -31.124399     6    10    core     -
          Ti     2  22   3  s  1/2      -3.280972     2    12    core     -
          Ti     2  22   3  p  1/2      -1.603848
          Ti     2  22   3  p  3/2      -1.556497     6    18    core     -

          V      3  23   1  s  1/2    -391.857489     2     2    core     -
          V      3  23   2  s  1/2     -42.797180     2     4    core     -
          V      3  23   2  p  1/2     -35.922516
          V      3  23   2  p  3/2     -35.402198     6    10    core     -
          V      3  23   3  s  1/2      -3.812641     2    12    core     -
          V      3  23   3  p  1/2      -1.964286
          V      3  23   3  p  3/2      -1.903916     6    18    core     -

          Cr     4  24   1  s  1/2    -430.190992     2     2    core     -
          Cr     4  24   2  s  1/2     -47.969908     2     4    core     -
          Cr     4  24   2  p  1/2     -40.665961
          Cr     4  24   2  p  3/2     -40.031791     6    10    core     -
          Cr     4  24   3  s  1/2      -4.410422     2    12    core     -
          Cr     4  24   3  p  1/2      -2.386074
          Cr     4  24   3  p  3/2      -2.310118     6    18    core     -

          Al     5  13   1  s  1/2    -109.264563     2     2    core     -
          Al     5  13   2  s  1/2      -6.617841     2     4    core     -
          Al     5  13   2  p  1/2      -3.863012
          Al     5  13   2  p  3/2      -3.830720     6    10    core     -

          Ti     6  22   1  s  1/2    -355.504947     2     2    core     -
          Ti     6  22   2  s  1/2     -38.002628     2     4    core     -
          Ti     6  22   2  p  1/2     -31.559425
          Ti     6  22   2  p  3/2     -31.136396     6    10    core     -
          Ti     6  22   3  s  1/2      -3.288911     2    12    core     -
          Ti     6  22   3  p  1/2      -1.611254
          Ti     6  22   3  p  3/2      -1.563845     6    18    core     -

          V      7  23   1  s  1/2    -391.869842     2     2    core     -
          V      7  23   2  s  1/2     -42.809011     2     4    core     -
          V      7  23   2  p  1/2     -35.934458
          V      7  23   2  p  3/2     -35.414131     6    10    core     -
          V      7  23   3  s  1/2      -3.820402     2    12    core     -
          V      7  23   3  p  1/2      -1.971577
          V      7  23   3  p  3/2      -1.911144     6    18    core     -

          Cr     8  24   1  s  1/2    -430.188300     2     2    core     -
          Cr     8  24   2  s  1/2     -47.967067     2     4    core     -
          Cr     8  24   2  p  1/2     -40.663149
          Cr     8  24   2  p  3/2     -40.028976     6    10    core     -
          Cr     8  24   3  s  1/2      -4.406711     2    12    core     -
          Cr     8  24   3  p  1/2      -2.382260
          Cr     8  24   3  p  3/2      -2.306288     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    -109.26957125      -345265.689    -0.997
   1   1s1/2  1/2  -1   2    -109.26957085       345265.686     0.997
                                                     -0.003     0.000

   1   2s1/2 -1/2  -1  12      -6.62325453       -23317.701    -1.000
   1   2s1/2  1/2  -1   2      -6.62325429        23317.701     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  19      -3.83612094        -3540.053    -1.000
   1   2p3/2 -1/2  -2   3      -3.83612090        -1180.022    -0.333
   1   2p1/2 -1/2   1   6      -3.86841092        -5998.906     0.333
   1   2p3/2  1/2  -2   6      -3.83612086         1180.014     0.333
   1   2p1/2  1/2   1   3      -3.86841097         5998.914    -0.333
   1   2p3/2  3/2  -2   2      -3.83612081         3540.053     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    -355.49254227     -1761374.383    -0.992
   2   1s1/2  1/2  -1   2    -355.49254351      1761374.376     0.992
                                                     -0.007     0.000

   2   2s1/2 -1/2  -1   8     -37.99072793      -154116.187    -0.999
   2   2s1/2  1/2  -1   2     -37.99072484       154116.210     0.999
                                                      0.022    -0.000

   2   2p3/2 -3/2  -2  10     -31.12440035       -25846.877    -0.998
   2   2p3/2 -1/2  -2   3     -31.12439973        -8615.658    -0.333
   2   2p1/2 -1/2   1   5     -31.54741915       -45069.137     0.332
   2   2p3/2  1/2  -2   2     -31.12439910         8615.594     0.333
   2   2p1/2  1/2   1   2     -31.54741975        45069.196    -0.332
   2   2p3/2  3/2  -2   2     -31.12439848        25846.881     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.28097548       -21022.178    -1.000
   2   3s1/2  1/2  -1   3      -3.28096803        21022.167     1.000
                                                     -0.010     0.000

   2   3p3/2 -3/2  -2  14      -1.55650013        -2921.317    -1.000
   2   3p3/2 -1/2  -2   3      -1.55649793         -973.886    -0.333
   2   3p1/2 -1/2   1   5      -1.60384714        -5109.856     0.333
   2   3p3/2  1/2  -2   3      -1.55649573          973.657     0.333
   2   3p1/2  1/2   1   3      -1.60384936         5110.089    -0.333
   2   3p3/2  3/2  -2   3      -1.55649354         2921.313     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: -0.00000009

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.85748823     -2023759.789    -0.991
   3   1s1/2  1/2  -1   1    -391.85748901      2023759.785     0.991
                                                     -0.004     0.000

   3   2s1/2 -1/2  -1   7     -42.79718500      -180138.457    -0.998
   3   2s1/2  1/2  -1   2     -42.79717593       180138.510     0.998
                                                      0.053    -0.000

   3   2p3/2 -3/2  -2   9     -35.40220162       -30276.548    -0.998
   3   2p3/2 -1/2  -2   3     -35.40219936       -10092.294    -0.333
   3   2p1/2 -1/2   1   5     -35.92251496       -53014.680     0.332
   3   2p3/2  1/2  -2   2     -35.40219711        10092.075     0.333
   3   2p1/2  1/2   1   2     -35.92251716        53014.890    -0.332
   3   2p3/2  3/2  -2   2     -35.40219486        30276.557     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  11      -3.81265160       -25115.209    -1.000
   3   3s1/2  1/2  -1   3      -3.81263020        25115.185     1.000
                                                     -0.024     0.000

   3   3p3/2 -3/2  -2  14      -1.90392585        -3537.964    -1.000
   3   3p3/2 -1/2  -2   3      -1.90391910        -1179.654    -0.333
   3   3p1/2 -1/2   1   5      -1.96428261        -6216.624     0.333
   3   3p3/2  1/2  -2   3      -1.90391235         1178.987     0.334
   3   3p1/2  1/2   1   3      -1.96428940         6217.298    -0.333
   3   3p3/2  3/2  -2   3      -1.90390561         3537.957     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                      0.024
                                      (S)             0.024
  *********************************************************


          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    -430.19087165     -2312262.857    -0.990
   4   1s1/2  1/2  -1   2    -430.19111243      2312259.718     0.990
                                                     -3.140     0.000

   4   2s1/2 -1/2  -1   7     -47.96209446      -209263.162    -0.998
   4   2s1/2  1/2  -1   3     -47.97772320       209177.849     0.998
                                                    -85.313     0.000

   4   2p3/2 -3/2  -2   9     -40.02563399       -35221.891    -0.998
   4   2p3/2 -1/2  -2   4     -40.02968753       -11552.520    -0.350
   4   2p1/2 -1/2   1   5     -40.66802221       -62110.959     0.348
   4   2p3/2  1/2  -2   3     -40.03379200        11934.843     0.315
   4   2p1/2  1/2   1   3     -40.66400617        61743.277    -0.314
   4   2p3/2  3/2  -2   3     -40.03794939        35207.467     0.998
                                                      0.218     0.000

   4   3s1/2 -1/2  -1  10      -4.39186583       -29748.989    -1.000
   4   3s1/2  1/2  -1   3      -4.42897811        29781.845     1.000
                                                     32.856    -0.000

   4   3p3/2 -3/2  -2  13      -2.29202624        -4238.242    -1.000
   4   3p3/2 -1/2  -2   4      -2.30088792        -1161.521    -0.652
   4   3p1/2 -1/2   1   5      -2.39533111        -7746.602     0.651
   4   3p3/2  1/2  -2   4      -2.31186577         2367.952    -0.151
   4   3p1/2  1/2   1   4      -2.38430473         6532.678     0.151
   4   3p3/2  3/2  -2   3      -2.32821226         4245.785     1.000
                                                      0.049    -0.000

  ---------------------------------------------------------
                                                    -55.329
                                      (S)           -55.596
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004370

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.26456286      -345265.860    -0.997
   5   1s1/2  1/2  -1   1    -109.26456273       345265.856     0.997
                                                     -0.004     0.000

   5   2s1/2 -1/2  -1  12      -6.61784124       -23318.699    -1.000
   5   2s1/2  1/2  -1   2      -6.61784134        23318.699     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  19      -3.83071987        -3540.282    -1.000
   5   2p3/2 -1/2  -2   3      -3.83071996        -1180.086    -0.333
   5   2p1/2 -1/2   1   6      -3.86301238        -5999.302     0.333
   5   2p3/2  1/2  -2   2      -3.83072005         1180.102     0.333
   5   2p1/2  1/2   1   2      -3.86301229         5999.285    -0.333
   5   2p3/2  3/2  -2   2      -3.83072014         3540.282     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.004
                                      (S)            -0.004
  *********************************************************


          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    -355.50494668     -1761374.555    -0.992
   6   1s1/2  1/2  -1   2    -355.50494814      1761374.547     0.992
                                                     -0.008     0.000

   6   2s1/2 -1/2  -1   8     -38.00262784      -154119.003    -0.999
   6   2s1/2  1/2  -1   2     -38.00262912       154119.003     0.999
                                                      0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.13639551       -25847.362    -0.998
   6   2p3/2 -1/2  -2   3     -31.13639606        -8615.759    -0.333
   6   2p1/2 -1/2   1   5     -31.55942493       -45070.016     0.332
   6   2p3/2  1/2  -2   6     -31.13639661         8615.816     0.333
   6   2p1/2  1/2   1   2     -31.55942438        45069.959    -0.332
   6   2p3/2  3/2  -2   2     -31.13639717        25847.362     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.28890899       -21036.369    -1.000
   6   3s1/2  1/2  -1   3      -3.28891339        21036.364     1.000
                                                     -0.005     0.000

   6   3p3/2 -3/2  -2  14      -1.56384224        -2924.503    -1.000
   6   3p3/2 -1/2  -2   3      -1.56384391         -974.748    -0.333
   6   3p1/2 -1/2   1   5      -1.61125532        -5115.516     0.333
   6   3p3/2  1/2  -2   2      -1.56384557          974.920     0.333
   6   3p1/2  1/2   1   2      -1.61125366         5115.346    -0.333
   6   3p3/2  3/2  -2   2      -1.56384724         2924.501     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.012
                                      (S)            -0.012
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000018

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -391.86984169     -2023759.975    -0.991
   7   1s1/2  1/2  -1   1    -391.86984270      2023759.969     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -42.80901249      -180141.555    -0.998
   7   2s1/2  1/2  -1   2     -42.80900902       180141.579     0.998
                                                      0.024    -0.000

   7   2p3/2 -3/2  -2   9     -35.41413171       -30277.075    -0.998
   7   2p3/2 -1/2  -2   3     -35.41413096       -10092.396    -0.333
   7   2p1/2 -1/2   1   5     -35.93445745       -53015.642     0.332
   7   2p3/2  1/2  -2   2     -35.41413020        10092.322     0.333
   7   2p1/2  1/2   1   2     -35.93445818        53015.711    -0.332
   7   2p3/2  3/2  -2   2     -35.41412944        30277.079     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  11      -3.82040565       -25130.452    -1.000
   7   3s1/2  1/2  -1   3      -3.82039804        25130.439     1.000
                                                     -0.013     0.000

   7   3p3/2 -3/2  -2  14      -1.91114695        -3541.398    -1.000
   7   3p3/2 -1/2  -2   3      -1.91114469        -1180.577    -0.333
   7   3p1/2 -1/2   1   5      -1.97157589        -6222.742     0.333
   7   3p3/2  1/2  -2   3      -1.91114242         1180.353     0.333
   7   3p1/2  1/2   1   3      -1.97157819         6222.971    -0.333
   7   3p3/2  3/2  -2   3      -1.91114016         3541.393     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          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    -430.18817929     -2312262.972    -0.990
   8   1s1/2  1/2  -1   2    -430.18841980      2312259.835     0.990
                                                     -3.136     0.000

   8   2s1/2 -1/2  -1   7     -47.95926188      -209263.826    -0.998
   8   2s1/2  1/2  -1   3     -47.97487464       209178.602     0.998
                                                    -85.224     0.000

   8   2p3/2 -3/2  -2   9     -40.02282541       -35222.009    -0.998
   8   2p3/2 -1/2  -2   4     -40.02687486       -11552.746    -0.350
   8   2p1/2 -1/2   1   5     -40.66520755       -62110.996     0.348
   8   2p3/2  1/2  -2   3     -40.03097513        11934.677     0.315
   8   2p1/2  1/2   1   3     -40.66119563        61743.691    -0.314
   8   2p3/2  3/2  -2   3     -40.03512821        35207.600     0.998
                                                      0.218     0.000

   8   3s1/2 -1/2  -1  10      -4.38817465       -29752.658    -1.000
   8   3s1/2  1/2  -1   3      -4.42524889        29785.473     1.000
                                                     32.815    -0.000

   8   3p3/2 -3/2  -2  13      -2.28821420        -4239.029    -1.000
   8   3p3/2 -1/2  -2   4      -2.29707015        -1161.766    -0.651
   8   3p1/2 -1/2   1   5      -2.39150476        -7747.964     0.651
   8   3p3/2  1/2  -2   4      -2.30803935         2366.861    -0.150
   8   3p1/2  1/2   1   4      -2.38048710         6535.384     0.150
   8   3p3/2  3/2  -2   3      -2.32436406         4246.563     1.000
                                                      0.048    -0.000

  ---------------------------------------------------------
                                                    -55.280
                                      (S)           -55.546
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00004273


 *******************************************************************************
                                <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       -0.0344172684
                  INT       -0.0344172684     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006901683
                  INT       -0.0006901683     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000008891
                  INT        0.0000008891     RAT   1.0000000000
 IT   2  charge   DNS       -0.0381969762
                  INT       -0.0381969762     RAT   1.0000000000
 IT   2  spin     DNS       -0.0017239937
                  INT       -0.0017239937     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001710843
                  INT       -0.0001710843     RAT   1.0000000000
 IT   3  charge   DNS       -0.0334150932
                  INT       -0.0334150932     RAT   1.0000000000
 IT   3  spin     DNS       -0.0027825403
                  INT       -0.0027825403     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001446083
                  INT       -0.0001446083     RAT   1.0000000000
 IT   4  charge   DNS       -0.0004456298
                  INT       -0.0004456298     RAT   1.0000000000
 IT   4  spin     DNS        0.0007838184
                  INT        0.0007838184     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000065764
                  INT       -0.0000065764     RAT   1.0000000000
 IT   5  charge   DNS       -0.0343455240
                  INT       -0.0343455240     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006285040
                  INT       -0.0006285040     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000043395
                  INT       -0.0000043395     RAT   1.0000000000
 IT   6  charge   DNS       -0.0414544956
                  INT       -0.0414544956     RAT   1.0000000000
 IT   6  spin     DNS       -0.0024746080
                  INT       -0.0024746080     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001266175
                  INT       -0.0001266175     RAT   1.0000000000
 IT   7  charge   DNS       -0.0382929391
                  INT       -0.0382929391     RAT   1.0000000000
 IT   7  spin     DNS       -0.0036185455
                  INT       -0.0036185455     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001004402
                  INT       -0.0001004402     RAT   1.0000000000
 IT   8  charge   DNS       -0.0087910563
                  INT       -0.0087910563     RAT   1.0000000000
 IT   8  spin     DNS        0.0024939816
                  INT        0.0024939816     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001420354
                  INT       -0.0001420354     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9191613247
 <SCF>:     TOTDOSEF    29.5145723406  TOTDOSEFX   29.5145723406

 <CHRDNS>:  TOTNOS       8.9191613247  DQ          -0.0808386753
 <CHRDNS>:  TOTDOS      29.5145723406  TOTDOSX     29.5145723406


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.08083868 els.
 E_F CORRECTION      0.00273894
 NEW FERMI ENERGY    0.75369169


  33 E= 0.7537 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1759   1.0282    0.0042  -0.0024  -0.00000  0.00000    -6.40 s     -0.00
  p    1.3512   1.5613   -0.0403  -0.0088   0.00122  0.00001     0.04 ns    -0.00
  d    1.8132   0.3745   -0.0340   0.0030  -0.00539 -0.00013    -0.03 cor   -0.00
  f    0.3754   0.0656   -0.0138   0.0010  -0.00125  0.00002   -0.01
 sum   3.7157   3.0297   -0.0840  -0.0072  -0.00543 -0.00011    -6.40 v+c   -6.40
 E_band         1.44023403 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7537 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1845   0.5806   -0.0013  -0.0022   0.00000  0.00000   -10.91 s      0.01
  p    2.1194   0.7744   -0.1855  -0.0021   0.00160 -0.00003    -0.02 ns    -0.00
  d   13.9321   2.6027   -0.4735  -0.0181   0.01894 -0.00101    -0.15 cor    0.01
  f    0.4072   0.0749   -0.0148   0.0010  -0.00125  0.00002   -0.01
 sum  16.6432   4.0325   -0.6750  -0.0214   0.01929 -0.00103   -11.09 v+c  -11.08
 E_band         2.43220345 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7537 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1824   0.6219   -0.0007  -0.0023   0.00000  0.00000   -11.31 s      0.02
  p    1.9535   0.8393   -0.1575  -0.0032   0.00158 -0.00002     0.01 ns    -0.00
  d   16.7623   3.0526   -0.5170  -0.0267   0.02766 -0.00075    -0.11 cor    0.02
  f    0.3921   0.0714   -0.0143   0.0010  -0.00123  0.00002   -0.01
 sum  19.2903   4.5852   -0.6895  -0.0312   0.02801 -0.00075   -11.42 v+c  -11.40
 E_band         2.78331344 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7537 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1779   0.6792   -0.0009   0.0037  -0.00000 -0.00000    24.22 s    -55.60
  p    1.7967   0.9301   -0.1465   0.0061   0.00163 -0.00008    -0.17 ns     0.27
  d   17.0152   4.7004   -1.1651   0.3399   0.12358 -0.00294    -2.37 cor  -55.33
  f    0.3860   0.0697   -0.0125   0.0012  -0.00120  0.00002   -0.01
 sum  19.3758   6.3794   -1.3250   0.3510   0.12401 -0.00300    21.66 v+c  -33.67
 E_band         3.88931480 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7537 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1960   1.0213    0.0051  -0.0025  -0.00000  0.00000    -6.56 s     -0.00
  p    1.3735   1.5482   -0.0378  -0.0088   0.00111  0.00001     0.04 ns    -0.00
  d    1.8720   0.3792   -0.0491   0.0031  -0.00540 -0.00016    -0.03 cor   -0.00
  f    0.3667   0.0661   -0.0166   0.0010  -0.00123  0.00001   -0.01
 sum   3.8082   3.0147   -0.0985  -0.0071  -0.00553 -0.00014    -6.56 v+c   -6.57
 E_band         1.43191450 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7537 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1962   0.5802   -0.0008  -0.0022   0.00000  0.00000   -10.76 s     -0.01
  p    2.0647   0.7842   -0.1709  -0.0023   0.00139 -0.00002    -0.01 ns     0.00
  d   13.2792   2.6385   -0.4397  -0.0230   0.01830 -0.00083    -0.10 cor   -0.01
  f    0.4044   0.0756   -0.0179   0.0010  -0.00128  0.00001   -0.01
 sum  15.9445   4.0784   -0.6293  -0.0264   0.01841 -0.00084   -10.88 v+c  -10.89
 E_band         2.44679831 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7537 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1951   0.6208   -0.0002  -0.0023   0.00000  0.00000   -11.22 s      0.00
  p    1.9160   0.8474   -0.1458  -0.0033   0.00137 -0.00002     0.01 ns    -0.00
  d   16.2573   3.0947   -0.4429  -0.0319   0.02321 -0.00056    -0.04 cor    0.00
  f    0.3886   0.0721   -0.0173   0.0010  -0.00125  0.00001   -0.01
 sum  18.7571   4.6350   -0.6061  -0.0364   0.02333 -0.00057   -11.27 v+c  -11.26
 E_band         2.80032065 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7537 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1925   0.6737   -0.0004   0.0037  -0.00000 -0.00000    23.89 s    -55.55
  p    1.7869   0.9292   -0.1385   0.0060   0.00144 -0.00008    -0.16 ns     0.27
  d   18.2598   4.5638   -0.7499   0.3536   0.12648 -0.00401    -2.84 cor  -55.28
  f    0.3805   0.0702   -0.0155   0.0013  -0.00121  0.00001   -0.01
 sum  20.6196   6.2368   -0.9043   0.3646   0.12671 -0.00407    20.87 v+c  -34.41
 E_band         3.79621912 [Ry]
 -------------------------------------------------------------------------------
 TOT  29.5146   9.0000             0.1463           -0.00262
 E_band         5.25594952 [Ry]
 ===============================================================================
 <SCF>:   QEL    13.029666384744106     
 <SCF>:   QEL    22.032528000555821     
 <SCF>:   QEL    22.585207173198715     
 <SCF>:   QEL    24.379425928185789     
 <SCF>:   QEL    13.014745325691193     
 <SCF>:   QEL    22.078392622357473     
 <SCF>:   QEL    22.635046920179050     
 <SCF>:   QEL    24.236834710685574     

          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  13.02967   0.02967   0.00000    1   0.00992  -0.00695
       2   721  22  22.03253   0.03253   0.00000    1   0.00992  -0.00695
       3   721  23  22.58521  -0.41479   0.00000    1   0.00992  -0.00695
       4   721  24  24.37943   0.37943   0.00000    1   0.00992  -0.00695
       5   721  13  13.01475   0.01475   0.00000    2  -0.00992   0.00695
       6   721  22  22.07839   0.07839   0.00000    2  -0.00992   0.00695
       7   721  23  22.63505  -0.36495   0.00000    2  -0.00992   0.00695
       8   721  24  24.23683   0.23683   0.00000    2  -0.00992   0.00695

     total energy       -3090.16476751

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.768173
 *******************************************************************************

     rms-error for type  1:  V =  1.7511D-01     B =  3.9995D-03
     rms-error for type  2:  V =  1.1620D+00     B =  6.4008D-03
     rms-error for type  3:  V =  5.3123D+00     B =  8.3385D-03
     rms-error for type  4:  V =  3.6554D+00     B =  4.7283D-02
     rms-error for type  5:  V =  2.5623D-01     B =  3.9705D-03
     rms-error for type  6:  V =  1.8853D+00     B =  7.8816D-03
     rms-error for type  7:  V =  4.5750D+00     B =  9.6356D-03
     rms-error for type  8:  V =  2.0961D+00     B =  4.3596D-02
     iter.   2     average:  V =  5.3123D+00     B =  4.7283D-02

     execution time for last iteration         8.795 sec


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


 *******************************************************************************
   2 ERR 0.531E+01 0.473E-01 EF  0.75369  0.00274 D  29.515 M   0.1463  -0.0026
     ETOT      -3090.16476751    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  =  -1.559

          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    -109.275597     2     2    core     -
          Al     1  13   2  s  1/2      -6.628725     2     4    core     -
          Al     1  13   2  p  1/2      -3.873845
          Al     1  13   2  p  3/2      -3.841550     6    10    core     -

          Ti     2  22   1  s  1/2    -355.503155     2     2    core     -
          Ti     2  22   2  s  1/2     -38.000723     2     4    core     -
          Ti     2  22   2  p  1/2     -31.557564
          Ti     2  22   2  p  3/2     -31.134531     6    10    core     -
          Ti     2  22   3  s  1/2      -3.284572     2    12    core     -
          Ti     2  22   3  p  1/2      -1.606823
          Ti     2  22   3  p  3/2      -1.559399     6    18    core     -

          V      3  23   1  s  1/2    -391.923559     2     2    core     -
          V      3  23   2  s  1/2     -42.861200     2     4    core     -
          V      3  23   2  p  1/2     -35.987014
          V      3  23   2  p  3/2     -35.466655     6    10    core     -
          V      3  23   3  s  1/2      -3.858441     2    12    core     -
          V      3  23   3  p  1/2      -2.008261
          V      3  23   3  p  3/2      -1.947636     6    18    core     -

          Cr     4  24   1  s  1/2    -430.187099     2     2    core     -
          Cr     4  24   2  s  1/2     -47.968872     2     4    core     -
          Cr     4  24   2  p  1/2     -40.664647
          Cr     4  24   2  p  3/2     -40.030495     6    10    core     -
          Cr     4  24   3  s  1/2      -4.405935     2    12    core     -
          Cr     4  24   3  p  1/2      -2.381108
          Cr     4  24   3  p  3/2      -2.305076     6    18    core     -

          Al     5  13   1  s  1/2    -109.271530     2     2    core     -
          Al     5  13   2  s  1/2      -6.624091     2     4    core     -
          Al     5  13   2  p  1/2      -3.869234
          Al     5  13   2  p  3/2      -3.836936     6    10    core     -

          Ti     6  22   1  s  1/2    -355.510927     2     2    core     -
          Ti     6  22   2  s  1/2     -38.008168     2     4    core     -
          Ti     6  22   2  p  1/2     -31.565082
          Ti     6  22   2  p  3/2     -31.142043     6    10    core     -
          Ti     6  22   3  s  1/2      -3.288892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.610714
          Ti     6  22   3  p  3/2      -1.563243     6    18    core     -

          V      7  23   1  s  1/2    -391.930467     2     2    core     -
          V      7  23   2  s  1/2     -42.867781     2     4    core     -
          V      7  23   2  p  1/2     -35.993670
          V      7  23   2  p  3/2     -35.473304     6    10    core     -
          V      7  23   3  s  1/2      -3.862011     2    12    core     -
          V      7  23   3  p  1/2      -2.011475
          V      7  23   3  p  3/2      -1.950802     6    18    core     -

          Cr     8  24   1  s  1/2    -430.198054     2     2    core     -
          Cr     8  24   2  s  1/2     -47.979353     2     4    core     -
          Cr     8  24   2  p  1/2     -40.675232
          Cr     8  24   2  p  3/2     -40.041071     6    10    core     -
          Cr     8  24   3  s  1/2      -4.412877     2    12    core     -
          Cr     8  24   3  p  1/2      -2.387687
          Cr     8  24   3  p  3/2      -2.311596     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    -109.27559993      -345266.522    -0.997
   1   1s1/2  1/2  -1   2    -109.27559394       345266.528     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.62872799       -23320.345    -1.000
   1   2s1/2  1/2  -1   2      -6.62872103        23320.343     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  19      -3.84155408        -3540.632    -1.000
   1   2p3/2 -1/2  -2   3      -3.84155133        -1180.463    -0.333
   1   2p1/2 -1/2   1   5      -3.87384411        -5999.626     0.333
   1   2p3/2  1/2  -2   2      -3.84154858         1179.959     0.333
   1   2p1/2  1/2   1   3      -3.87384686         6000.129    -0.333
   1   2p3/2  3/2  -2   2      -3.84154584         3540.633     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    -355.50315559     -1761374.531    -0.992
   2   1s1/2  1/2  -1   2    -355.50315482      1761374.527     0.992
                                                     -0.004     0.000

   2   2s1/2 -1/2  -1   8     -38.00073287      -154120.939    -0.999
   2   2s1/2  1/2  -1   2     -38.00071236       154121.047     0.999
                                                      0.107    -0.000

   2   2p3/2 -3/2  -2  10     -31.13453878       -25847.643    -0.998
   2   2p3/2 -1/2  -2   3     -31.13453335        -8616.162    -0.333
   2   2p1/2 -1/2   1   5     -31.55756104       -45070.204     0.332
   2   2p3/2  1/2  -2   3     -31.13452791         8615.606     0.333
   2   2p1/2  1/2   1   2     -31.55756637        45070.742    -0.332
   2   2p3/2  3/2  -2   2     -31.13452248        25847.661     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.28460110       -21042.194    -1.000
   2   3s1/2  1/2  -1   3      -3.28454246        21042.176     1.000
                                                     -0.018     0.000

   2   3p3/2 -3/2  -2  14      -1.55942808        -2925.657    -1.000
   2   3p3/2 -1/2  -2   3      -1.55940885         -976.219    -0.332
   2   3p1/2 -1/2   1   5      -1.60681374        -5116.431     0.332
   2   3p3/2  1/2  -2   3      -1.55938963          974.221     0.334
   2   3p1/2  1/2   1   3      -1.60683299         5118.434    -0.334
   2   3p3/2  3/2  -2   3      -1.55937043         2925.652     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.085
                                      (S)             0.086
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000040

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.92355961     -2023760.246    -0.991
   3   1s1/2  1/2  -1   2    -391.92355800      2023760.249     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.86121904      -180152.625    -0.998
   3   2s1/2  1/2  -1   2     -42.86118091       180152.826     0.998
                                                      0.202    -0.000

   3   2p3/2 -3/2  -2   9     -35.46667002       -30278.876    -0.998
   3   2p3/2 -1/2  -2   4     -35.46665989       -10093.458    -0.333
   3   2p1/2 -1/2   1   5     -35.98700937       -53018.278     0.332
   3   2p3/2  1/2  -2   3     -35.46664976        10092.470     0.333
   3   2p1/2  1/2   1   3     -35.98701930        53019.232    -0.332
   3   2p3/2  3/2  -2   2     -35.46663963        30278.910     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  11      -3.85849086       -25179.190    -1.000
   3   3s1/2  1/2  -1   3      -3.85839051        25179.136     1.000
                                                     -0.054     0.000

   3   3p3/2 -3/2  -2  14      -1.94768529        -3552.468    -1.000
   3   3p3/2 -1/2  -2   4      -1.94765241        -1185.781    -0.332
   3   3p1/2 -1/2   1   5      -2.00824450        -6240.214     0.332
   3   3p3/2  1/2  -2   3      -1.94761956         1182.535     0.335
   3   3p1/2  1/2   1   3      -2.00827743         6243.473    -0.334
   3   3p3/2  3/2  -2   3      -1.94758675         3552.455     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.150
                                      (S)             0.151
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000031

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.18698479     -2312257.722    -0.990
   4   1s1/2  1/2  -1   2    -430.18721274      2312254.661     0.990
                                                     -3.061     0.000

   4   2s1/2 -1/2  -1   7     -47.96118802      -209260.086    -0.998
   4   2s1/2  1/2  -1   3     -47.97655706       209176.099     0.998
                                                    -83.986     0.000

   4   2p3/2 -3/2  -2   9     -40.02444260       -35220.894    -0.998
   4   2p3/2 -1/2  -2   4     -40.02842840       -11555.279    -0.349
   4   2p1/2 -1/2   1   5     -40.66667174       -62106.436     0.348
   4   2p3/2  1/2  -2   3     -40.03246343        11931.129     0.316
   4   2p1/2  1/2   1   3     -40.66272377        61744.999    -0.315
   4   2p3/2  3/2  -2   3     -40.03654959        35206.696     0.998
                                                      0.215     0.000

   4   3s1/2 -1/2  -1  10      -4.38768390       -29768.162    -1.000
   4   3s1/2  1/2  -1   3      -4.42418592        29800.599     1.000
                                                     32.437    -0.000

   4   3p3/2 -3/2  -2  13      -2.28728310        -4242.457    -1.000
   4   3p3/2 -1/2  -2   4      -2.29604293        -1163.134    -0.648
   4   3p1/2 -1/2   1   5      -2.39016727        -7753.494     0.648
   4   3p3/2  1/2  -2   4      -2.30687244         2348.333    -0.142
   4   3p1/2  1/2   1   4      -2.37928988         6560.899     0.142
   4   3p3/2  3/2  -2   3      -2.32287209         4249.899     1.000
                                                      0.048    -0.000

  ---------------------------------------------------------
                                                    -54.348
                                      (S)           -54.610
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004285

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.27153320      -345266.789    -0.997
   5   1s1/2  1/2  -1   2    -109.27152746       345266.794     0.997
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1  12      -6.62409383       -23321.618    -1.000
   5   2s1/2  1/2  -1   2      -6.62408717        23321.616     1.000
                                                     -0.002    -0.000

   5   2p3/2 -3/2  -2  19      -3.83693962        -3540.927    -1.000
   5   2p3/2 -1/2  -2   3      -3.83693701        -1180.549    -0.333
   5   2p1/2 -1/2   1   5      -3.86923283        -6000.134     0.333
   5   2p3/2  1/2  -2   2      -3.83693439         1180.069     0.333
   5   2p1/2  1/2   1   3      -3.86923545         6000.613    -0.333
   5   2p3/2  3/2  -2   2      -3.83693178         3540.928     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          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    -355.51092734     -1761374.585    -0.992
   6   1s1/2  1/2  -1   1    -355.51092668      1761374.582     0.992
                                                     -0.004     0.000

   6   2s1/2 -1/2  -1   8     -38.00817857      -154123.023    -0.999
   6   2s1/2  1/2  -1   2     -38.00815835       154123.129     0.999
                                                      0.107    -0.000

   6   2p3/2 -3/2  -2  10     -31.14205147       -25847.994    -0.998
   6   2p3/2 -1/2  -2   3     -31.14204612        -8616.275    -0.333
   6   2p1/2 -1/2   1   5     -31.56507987       -45070.803     0.332
   6   2p3/2  1/2  -2   3     -31.14204078         8615.727     0.333
   6   2p1/2  1/2   1   2     -31.56508512        45071.332    -0.332
   6   2p3/2  3/2  -2   2     -31.14203543        25848.012     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.28892136       -21053.588    -1.000
   6   3s1/2  1/2  -1   3      -3.28886231        21053.575     1.000
                                                     -0.013     0.000

   6   3p3/2 -3/2  -2  14      -1.56327187        -2928.177    -1.000
   6   3p3/2 -1/2  -2   3      -1.56325243         -977.069    -0.332
   6   3p1/2 -1/2   1   5      -1.61070390        -5120.741     0.332
   6   3p3/2  1/2  -2   3      -1.56323301          975.051     0.334
   6   3p1/2  1/2   1   3      -1.61072335         5122.763    -0.334
   6   3p3/2  3/2  -2   3      -1.56321360         2928.172     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:  0.00000041

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -391.93046822     -2023760.316    -0.991
   7   1s1/2  1/2  -1   2    -391.93046675      2023760.318     0.991
                                                      0.002    -0.000

   7   2s1/2 -1/2  -1   7     -42.86779980      -180154.783    -0.998
   7   2s1/2  1/2  -1   2     -42.86776190       180154.985     0.998
                                                      0.202    -0.000

   7   2p3/2 -3/2  -2   9     -35.47331913       -30279.235    -0.998
   7   2p3/2 -1/2  -2   4     -35.47330907       -10093.575    -0.333
   7   2p1/2 -1/2   1   5     -35.99366505       -53018.892     0.332
   7   2p3/2  1/2  -2   3     -35.47329902        10092.594     0.333
   7   2p1/2  1/2   1   3     -35.99367491        53019.838    -0.332
   7   2p3/2  3/2  -2   2     -35.47328897        30279.270     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  11      -3.86206181       -25190.718    -1.000
   7   3s1/2  1/2  -1   3      -3.86196075        25190.670     1.000
                                                     -0.048     0.000

   7   3p3/2 -3/2  -2  14      -1.95085195        -3555.037    -1.000
   7   3p3/2 -1/2  -2   4      -1.95081877        -1186.652    -0.332
   7   3p1/2 -1/2   1   5      -2.01145837        -6244.613     0.332
   7   3p3/2  1/2  -2   3      -1.95078563         1183.377     0.335
   7   3p1/2  1/2   1   3      -2.01149158         6247.899    -0.335
   7   3p3/2  3/2  -2   3      -1.95075252         3555.025     1.000
                                                     -0.000     0.000

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


          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    -430.19794022     -2312257.919    -0.990
   8   1s1/2  1/2  -1   2    -430.19816808      2312254.859     0.990
                                                     -3.060     0.000

   8   2s1/2 -1/2  -1   7     -47.97167019      -209262.951    -0.998
   8   2s1/2  1/2  -1   3     -47.98703818       209178.968     0.998
                                                    -83.984     0.000

   8   2p3/2 -3/2  -2   9     -40.03501928       -35221.376    -0.998
   8   2p3/2 -1/2  -2   4     -40.03900477       -11555.454    -0.349
   8   2p1/2 -1/2   1   5     -40.67725686       -62107.245     0.348
   8   2p3/2  1/2  -2   3     -40.04303949        11931.274     0.316
   8   2p1/2  1/2   1   3     -40.67330920        61745.837    -0.315
   8   2p3/2  3/2  -2   3     -40.04712532        35207.179     0.998
                                                      0.215     0.000

   8   3s1/2 -1/2  -1  10      -4.39462354       -29782.177    -1.000
   8   3s1/2  1/2  -1   3      -4.43113097        29814.566     1.000
                                                     32.389    -0.000

   8   3p3/2 -3/2  -2  13      -2.29379838        -4245.628    -1.000
   8   3p3/2 -1/2  -2   4      -2.30256180        -1164.018    -0.648
   8   3p1/2 -1/2   1   5      -2.39674756        -7759.094     0.647
   8   3p3/2  1/2  -2   4      -2.31339507         2349.417    -0.142
   8   3p1/2  1/2   1   4      -2.38586653         6566.314     0.142
   8   3p3/2  3/2  -2   3      -2.32939648         4253.055     1.000
                                                      0.046    -0.000

  ---------------------------------------------------------
                                                    -54.395
                                      (S)           -54.655
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00004157


 *******************************************************************************
                                <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       -0.0354223051
                  INT       -0.0354223051     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006449546
                  INT       -0.0006449546     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000019570
                  INT       -0.0000019570     RAT   1.0000000000
 IT   2  charge   DNS       -0.0380937320
                  INT       -0.0380937320     RAT   1.0000000000
 IT   2  spin     DNS       -0.0021281072
                  INT       -0.0021281072     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001864352
                  INT       -0.0001864352     RAT   1.0000000000
 IT   3  charge   DNS       -0.0211407494
                  INT       -0.0211407494     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041453431
                  INT       -0.0041453431     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000906451
                  INT       -0.0000906451     RAT   1.0000000000
 IT   4  charge   DNS       -0.0108180149
                  INT       -0.0108180149     RAT   1.0000000000
 IT   4  spin     DNS        0.0004474995
                  INT        0.0004474995     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0001257195
                  INT       -0.0001257195     RAT   1.0000000000
 IT   5  charge   DNS       -0.0352735678
                  INT       -0.0352735678     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006251119
                  INT       -0.0006251119     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000060740
                  INT       -0.0000060740     RAT   1.0000000000
 IT   6  charge   DNS       -0.0419447587
                  INT       -0.0419447587     RAT   1.0000000000
 IT   6  spin     DNS       -0.0022957513
                  INT       -0.0022957513     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001758313
                  INT       -0.0001758313     RAT   1.0000000000
 IT   7  charge   DNS       -0.0267079794
                  INT       -0.0267079794     RAT   1.0000000000
 IT   7  spin     DNS       -0.0043171613
                  INT       -0.0043171613     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001027899
                  INT       -0.0001027899     RAT   1.0000000000
 IT   8  charge   DNS       -0.0139980626
                  INT       -0.0139980626     RAT   1.0000000000
 IT   8  spin     DNS        0.0012068388
                  INT        0.0012068388     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001816984
                  INT       -0.0001816984     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.2443038305
 <SCF>:     TOTDOSEF    27.2855774282  TOTDOSEFX   27.2855774282

 <CHRDNS>:  TOTNOS       9.2443038305  DQ           0.2443038305
 <CHRDNS>:  TOTDOS      27.2855774282  TOTDOSX     27.2855774282


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.24430383 els.
 E_F CORRECTION     -0.00895359
 NEW FERMI ENERGY    0.74473810


  33 E= 0.7447 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1683   1.0237    0.0039  -0.0024  -0.00000  0.00000    -6.52 s      0.00
  p    1.1766   1.5427   -0.0306  -0.0081   0.00120 -0.00001     0.03 ns     0.00
  d    1.7859   0.3654   -0.0235   0.0033  -0.00658 -0.00008    -0.03 cor    0.00
  f    0.3510   0.0649   -0.0115   0.0010  -0.00144  0.00003   -0.01
 sum   3.4819   2.9967   -0.0618  -0.0062  -0.00682 -0.00006    -6.54 v+c   -6.53
 E_band         1.40951085 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7447 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1673   0.5746   -0.0012  -0.0021   0.00000  0.00000   -10.42 s      0.09
  p    1.7247   0.7588   -0.1411  -0.0009   0.00169 -0.00005    -0.05 ns    -0.00
  d   12.8198   2.4761   -0.4694  -0.0153   0.02417 -0.00125    -0.20 cor    0.09
  f    0.3784   0.0738   -0.0121   0.0010  -0.00146  0.00003   -0.01
 sum  15.0901   3.8833   -0.6239  -0.0173   0.02439 -0.00127   -10.68 v+c  -10.60
 E_band         2.31452922 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7447 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1633   0.6303   -0.0004  -0.0022   0.00000  0.00000   -11.05 s      0.15
  p    1.5525   0.8501   -0.1112  -0.0024   0.00152 -0.00003    -0.01 ns    -0.00
  d   15.0815   3.5605   -0.2837  -0.0345   0.03518 -0.00070    -0.09 cor    0.15
  f    0.3699   0.0713   -0.0119   0.0010  -0.00145  0.00003   -0.01
 sum  17.1672   5.1122   -0.4073  -0.0381   0.03524 -0.00070   -11.16 v+c  -11.01
 E_band         3.07379295 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7447 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1647   0.6671   -0.0009   0.0036  -0.00000 -0.00000    23.38 s    -54.61
  p    1.4990   0.9018   -0.1128   0.0069   0.00166 -0.00010    -0.19 ns     0.26
  d   16.6116   4.3188   -0.8506   0.3401   0.13898 -0.00545    -3.36 cor  -54.35
  f    0.3575   0.0684   -0.0101   0.0013  -0.00138  0.00003   -0.01
 sum  18.6327   5.9561   -0.9744   0.3518   0.13925 -0.00551    19.82 v+c  -34.53
 E_band         3.60362041 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7447 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1877   1.0174    0.0045  -0.0025  -0.00000  0.00000    -6.64 s      0.00
  p    1.1857   1.5316   -0.0311  -0.0079   0.00123 -0.00001     0.03 ns     0.00
  d    1.8244   0.3696   -0.0379   0.0035  -0.00706 -0.00009    -0.03 cor    0.00
  f    0.3426   0.0649   -0.0123   0.0011  -0.00149  0.00003   -0.01
 sum   3.5404   2.9834   -0.0767  -0.0059  -0.00731 -0.00007    -6.66 v+c   -6.65
 E_band         1.40209830 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7447 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1788   0.5731   -0.0012  -0.0020   0.00000  0.00000   -10.04 s      0.09
  p    1.6826   0.7668   -0.1346  -0.0009   0.00158 -0.00004    -0.04 ns    -0.00
  d   12.3768   2.4822   -0.4406  -0.0155   0.02088 -0.00122    -0.20 cor    0.09
  f    0.3746   0.0738   -0.0131   0.0011  -0.00155  0.00003   -0.01
 sum  14.6128   3.8959   -0.5895  -0.0173   0.02091 -0.00123   -10.30 v+c  -10.21
 E_band         2.31163838 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7447 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1758   0.6281   -0.0003  -0.0022   0.00000  0.00000   -10.75 s      0.16
  p    1.5253   0.8559   -0.1070  -0.0023   0.00145 -0.00003    -0.01 ns    -0.00
  d   15.3498   3.5587   -0.2613  -0.0347   0.03134 -0.00074    -0.10 cor    0.16
  f    0.3652   0.0714   -0.0129   0.0011  -0.00153  0.00003   -0.01
 sum  17.4161   5.1140   -0.3815  -0.0381   0.03126 -0.00074   -10.88 v+c  -10.72
 E_band         3.06409979 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7447 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1777   0.6659   -0.0007   0.0037  -0.00000 -0.00000    23.60 s    -54.66
  p    1.4738   0.9093   -0.1082   0.0069   0.00158 -0.00010    -0.19 ns     0.26
  d   17.2462   4.4131   -0.6253   0.3519   0.14233 -0.00536    -3.39 cor  -54.39
  f    0.3530   0.0685   -0.0111   0.0013  -0.00146  0.00003   -0.01
 sum  19.2508   6.0569   -0.7453   0.3638   0.14245 -0.00542    20.01 v+c  -34.38
 E_band         3.65446397 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.2856   9.0000             0.1482           -0.00375
 E_band         5.20837360 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.996711774019841     
 <SCF>:   QEL    21.883311205530870     
 <SCF>:   QEL    23.112201053093330     
 <SCF>:   QEL    23.956050373550433     
 <SCF>:   QEL    12.983417520760073     
 <SCF>:   QEL    21.895902400755581     
 <SCF>:   QEL    23.114039700452711     
 <SCF>:   QEL    24.056937789089979     

          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  12.99671  -0.00329  -0.00000    1  -0.01112   0.00779
       2   721  22  21.88331  -0.11669   0.00000    1  -0.01112   0.00779
       3   721  23  23.11220   0.11220  -0.00000    1  -0.01112   0.00779
       4   721  24  23.95605  -0.04395   0.00000    1  -0.01112   0.00779
       5   721  13  12.98342  -0.01658   0.00000    2   0.01112  -0.00779
       6   721  22  21.89590  -0.10410  -0.00000    2   0.01112  -0.00779
       7   721  23  23.11404   0.11404  -0.00000    2   0.01112  -0.00779
       8   721  24  24.05694   0.05694   0.00000    2   0.01112  -0.00779

     total energy       -3090.24676146

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.766068
 *******************************************************************************

     rms-error for type  1:  V =  3.1485D-01     B =  3.3216D-03
     rms-error for type  2:  V =  5.1186D-01     B =  4.4883D-03
     rms-error for type  3:  V =  1.4506D+00     B =  8.4029D-03
     rms-error for type  4:  V =  1.4404D+00     B =  3.9748D-02
     rms-error for type  5:  V =  8.0310D-01     B =  3.2305D-03
     rms-error for type  6:  V =  6.2258D-01     B =  4.4309D-03
     rms-error for type  7:  V =  1.1893D+00     B =  8.2538D-03
     rms-error for type  8:  V =  6.0609D-01     B =  3.9067D-02
     iter.   3     average:  V =  1.4506D+00     B =  3.9748D-02

     execution time for last iteration        10.287 sec


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


 *******************************************************************************
   3 ERR 0.145E+01 0.397E-01 EF  0.74474 -0.00895 D  27.286 M   0.1482  -0.0038
     ETOT      -3090.24676146    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  =  -1.568

          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    -109.281264     2     2    core     -
          Al     1  13   2  s  1/2      -6.633901     2     4    core     -
          Al     1  13   2  p  1/2      -3.878994
          Al     1  13   2  p  3/2      -3.846694     6    10    core     -

          Ti     2  22   1  s  1/2    -355.519633     2     2    core     -
          Ti     2  22   2  s  1/2     -38.016637     2     4    core     -
          Ti     2  22   2  p  1/2     -31.573618
          Ti     2  22   2  p  3/2     -31.150572     6    10    core     -
          Ti     2  22   3  s  1/2      -3.294158     2    12    core     -
          Ti     2  22   3  p  1/2      -1.615723
          Ti     2  22   3  p  3/2      -1.568220     6    18    core     -

          V      3  23   1  s  1/2    -391.935649     2     2    core     -
          V      3  23   2  s  1/2     -42.872868     2     4    core     -
          V      3  23   2  p  1/2     -35.998822
          V      3  23   2  p  3/2     -35.478449     6    10    core     -
          V      3  23   3  s  1/2      -3.863448     2    12    core     -
          V      3  23   3  p  1/2      -2.012673
          V      3  23   3  p  3/2      -1.951963     6    18    core     -

          Cr     4  24   1  s  1/2    -430.215201     2     2    core     -
          Cr     4  24   2  s  1/2     -47.998604     2     4    core     -
          Cr     4  24   2  p  1/2     -40.694314
          Cr     4  24   2  p  3/2     -40.060164     6    10    core     -
          Cr     4  24   3  s  1/2      -4.427115     2    12    core     -
          Cr     4  24   3  p  1/2      -2.401335
          Cr     4  24   3  p  3/2      -2.325149     6    18    core     -

          Al     5  13   1  s  1/2    -109.278996     2     2    core     -
          Al     5  13   2  s  1/2      -6.630955     2     4    core     -
          Al     5  13   2  p  1/2      -3.876076
          Al     5  13   2  p  3/2      -3.843773     6    10    core     -

          Ti     6  22   1  s  1/2    -355.527050     2     2    core     -
          Ti     6  22   2  s  1/2     -38.023806     2     4    core     -
          Ti     6  22   2  p  1/2     -31.580847
          Ti     6  22   2  p  3/2     -31.157797     6    10    core     -
          Ti     6  22   3  s  1/2      -3.298472     2    12    core     -
          Ti     6  22   3  p  1/2      -1.619633
          Ti     6  22   3  p  3/2      -1.572087     6    18    core     -

          V      7  23   1  s  1/2    -391.942807     2     2    core     -
          V      7  23   2  s  1/2     -42.879759     2     4    core     -
          V      7  23   2  p  1/2     -36.005777
          V      7  23   2  p  3/2     -35.485399     6    10    core     -
          V      7  23   3  s  1/2      -3.867531     2    12    core     -
          V      7  23   3  p  1/2      -2.016413
          V      7  23   3  p  3/2      -1.955657     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218430     2     2    core     -
          Cr     8  24   2  s  1/2     -48.001617     2     4    core     -
          Cr     8  24   2  p  1/2     -40.697375
          Cr     8  24   2  p  3/2     -40.063220     6    10    core     -
          Cr     8  24   3  s  1/2      -4.428369     2    12    core     -
          Cr     8  24   3  p  1/2      -2.402389
          Cr     8  24   3  p  3/2      -2.326171     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    -109.28126871      -345267.216    -0.997
   1   1s1/2  1/2  -1   2    -109.28125844       345267.228     0.997
                                                      0.013    -0.000

   1   2s1/2 -1/2  -1  12      -6.63390667       -23322.572    -1.000
   1   2s1/2  1/2  -1   3      -6.63389460        23322.569     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  19      -3.84670109        -3541.123    -1.000
   1   2p3/2 -1/2  -2   3      -3.84669630        -1180.814    -0.333
   1   2p1/2 -1/2   1   5      -3.87899167        -6000.259     0.333
   1   2p3/2  1/2  -2   3      -3.84669151         1179.935     0.334
   1   2p1/2  1/2   1   3      -3.87899646         6001.136    -0.333
   1   2p3/2  3/2  -2   3      -3.84668672         3541.124     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.010
                                      (S)             0.010
  *********************************************************


          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    -355.51963381     -1761374.601    -0.992
   2   1s1/2  1/2  -1   2    -355.51963192      1761374.598     0.992
                                                     -0.003     0.000

   2   2s1/2 -1/2  -1   8     -38.01665317      -154125.460    -0.999
   2   2s1/2  1/2  -1   2     -38.01662080       154125.626     0.999
                                                      0.166    -0.000

   2   2p3/2 -3/2  -2  10     -31.15058518       -25848.370    -0.998
   2   2p3/2 -1/2  -2   4     -31.15057651        -8616.572    -0.333
   2   2p1/2 -1/2   1   5     -31.57361332       -45071.280     0.332
   2   2p3/2  1/2  -2   3     -31.15056784         8615.684     0.333
   2   2p1/2  1/2   1   3     -31.57362183        45072.139    -0.332
   2   2p3/2  3/2  -2   2     -31.15055917        25848.398     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.29420524       -21062.958    -1.000
   2   3s1/2  1/2  -1   3      -3.29411171        21062.935     1.000
                                                     -0.023     0.000

   2   3p3/2 -3/2  -2  14      -1.56826636        -2930.306    -1.000
   2   3p3/2 -1/2  -2   4      -1.56823551         -978.373    -0.332
   2   3p1/2 -1/2   1   5      -1.61570737        -5123.796     0.331
   2   3p3/2  1/2  -2   3      -1.56820471          975.171     0.335
   2   3p1/2  1/2   1   3      -1.61573822         5127.003    -0.335
   2   3p3/2  3/2  -2   3      -1.56817395         2930.299     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.139
                                      (S)             0.140
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000070

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.93565032     -2023760.019    -0.991
   3   1s1/2  1/2  -1   2    -391.93564694      2023760.028     0.991
                                                      0.008    -0.000

   3   2s1/2 -1/2  -1   7     -42.87290229      -180157.462    -0.998
   3   2s1/2  1/2  -1   2     -42.87283334       180157.825     0.998
                                                      0.363    -0.000

   3   2p3/2 -3/2  -2   9     -35.47847678       -30279.612    -0.998
   3   2p3/2 -1/2  -2   3     -35.47845838       -10094.112    -0.333
   3   2p1/2 -1/2   1   5     -35.99881275       -53019.152     0.332
   3   2p3/2  1/2  -2   3     -35.47843998        10092.317     0.333
   3   2p1/2  1/2   1   3     -35.99883080        53020.884    -0.332
   3   2p3/2  3/2  -2   2     -35.47842159        30279.673     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  11      -3.86353872       -25201.682    -1.000
   3   3s1/2  1/2  -1   3      -3.86335663        25201.589     1.000
                                                     -0.093     0.000

   3   3p3/2 -3/2  -2  14      -1.95205228        -3557.374    -1.000
   3   3p3/2 -1/2  -2   4      -1.95199245        -1188.751    -0.331
   3   3p1/2 -1/2   1   5      -2.01264320        -6247.315     0.330
   3   3p3/2  1/2  -2   3      -1.95193273         1182.850     0.336
   3   3p1/2  1/2   1   3      -2.01270305         6253.237    -0.336
   3   3p3/2  3/2  -2   3      -1.95187313         3557.352     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.277
                                      (S)             0.278
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000060

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21509239     -2312253.704    -0.990
   4   1s1/2  1/2  -1   2    -430.21531016      2312250.707     0.990
                                                     -2.997     0.000

   4   2s1/2 -1/2  -1   7     -47.99102858      -209262.197    -0.998
   4   2s1/2  1/2  -1   3     -48.00618070       209179.316     0.998
                                                    -82.881     0.000

   4   2p3/2 -3/2  -2   9     -40.05419829       -35220.846    -0.998
   4   2p3/2 -1/2  -2   4     -40.05812751       -11557.846    -0.349
   4   2p1/2 -1/2   1   5     -40.69630938       -62103.995     0.348
   4   2p3/2  1/2  -2   3     -40.06210457        11928.292     0.316
   4   2p1/2  1/2   1   3     -40.69241824        61747.771    -0.315
   4   2p3/2  3/2  -2   3     -40.06613128        35206.836     0.998
                                                      0.212     0.000

   4   3s1/2 -1/2  -1  10      -4.40911041       -29806.151    -1.000
   4   3s1/2  1/2  -1   3      -4.44511854        29838.151     1.000
                                                     32.000    -0.000

   4   3p3/2 -3/2  -2  13      -2.30759410        -4251.054    -1.000
   4   3p3/2 -1/2  -2   4      -2.31627482        -1165.960    -0.644
   4   3p1/2 -1/2   1   5      -2.41023505        -7768.128     0.644
   4   3p3/2  1/2  -2   4      -2.32698704         2334.065    -0.135
   4   3p1/2  1/2   1   4      -2.39947570         6592.741     0.135
   4   3p3/2  3/2  -2   3      -2.34270630         4258.382     1.000
                                                      0.045    -0.000

  ---------------------------------------------------------
                                                    -53.621
                                      (S)           -53.878
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004137

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.27900134      -345267.548    -0.997
   5   1s1/2  1/2  -1   2    -109.27899137       345267.560     0.997
                                                      0.012    -0.000

   5   2s1/2 -1/2  -1  12      -6.63096048       -23324.035    -1.000
   5   2s1/2  1/2  -1   3      -6.63094878        23324.033     1.000
                                                     -0.003    -0.000

   5   2p3/2 -3/2  -2  19      -3.84377956        -3541.464    -1.000
   5   2p3/2 -1/2  -2   3      -3.84377493        -1180.914    -0.333
   5   2p1/2 -1/2   1   5      -3.87607382        -6000.847     0.333
   5   2p3/2  1/2  -2   3      -3.84377029         1180.064     0.334
   5   2p1/2  1/2   1   3      -3.87607845         6001.695    -0.333
   5   2p3/2  3/2  -2   3      -3.84376566         3541.466     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    -355.52705071     -1761374.597    -0.992
   6   1s1/2  1/2  -1   2    -355.52704895      1761374.593     0.992
                                                     -0.003     0.000

   6   2s1/2 -1/2  -1   8     -38.02382216      -154127.271    -0.999
   6   2s1/2  1/2  -1   2     -38.02378981       154127.439     0.999
                                                      0.167    -0.000

   6   2p3/2 -3/2  -2  10     -31.15780962       -25848.669    -0.998
   6   2p3/2 -1/2  -2   4     -31.15780097        -8616.670    -0.333
   6   2p1/2 -1/2   1   5     -31.58084285       -45071.787     0.332
   6   2p3/2  1/2  -2   3     -31.15779232         8615.785     0.333
   6   2p1/2  1/2   1   3     -31.58085134        45072.643    -0.332
   6   2p3/2  3/2  -2   2     -31.15778367        25848.697     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.29851957       -21073.541    -1.000
   6   3s1/2  1/2  -1   3      -3.29842493        21073.523     1.000
                                                     -0.018     0.000

   6   3p3/2 -3/2  -2  14      -1.57213343        -2932.648    -1.000
   6   3p3/2 -1/2  -2   4      -1.57210216         -979.175    -0.331
   6   3p1/2 -1/2   1   5      -1.61961738        -5127.789     0.331
   6   3p3/2  1/2  -2   3      -1.57207094          975.931     0.335
   6   3p1/2  1/2   1   3      -1.61964865         5131.039    -0.335
   6   3p3/2  3/2  -2   3      -1.57203975         2932.642     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.145
                                      (S)             0.146
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000070

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -391.94280814     -2023760.042    -0.991
   7   1s1/2  1/2  -1   2    -391.94280492      2023760.050     0.991
                                                      0.008    -0.000

   7   2s1/2 -1/2  -1   7     -42.87979314      -180159.395    -0.998
   7   2s1/2  1/2  -1   2     -42.87972403       180159.760     0.998
                                                      0.365    -0.000

   7   2p3/2 -3/2  -2   9     -35.48542663       -30279.929    -0.998
   7   2p3/2 -1/2  -2   3     -35.48540821       -10094.218    -0.333
   7   2p1/2 -1/2   1   5     -36.00576820       -53019.688     0.332
   7   2p3/2  1/2  -2   3     -35.48538978        10092.422     0.333
   7   2p1/2  1/2   1   3     -36.00578626        53021.423    -0.332
   7   2p3/2  3/2  -2   2     -35.48537136        30279.990     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  11      -3.86762260       -25212.630    -1.000
   7   3s1/2  1/2  -1   3      -3.86743894        25212.541     1.000
                                                     -0.089     0.000

   7   3p3/2 -3/2  -2  14      -1.95574756        -3559.824    -1.000
   7   3p3/2 -1/2  -2   4      -1.95568716        -1189.595    -0.331
   7   3p1/2 -1/2   1   5      -2.01638309        -6251.495     0.330
   7   3p3/2  1/2  -2   3      -1.95562688         1183.640     0.336
   7   3p1/2  1/2   1   3      -2.01644351         6257.471    -0.336
   7   3p3/2  3/2  -2   3      -1.95556673         3559.803     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.283
                                      (S)             0.284
  *********************************************************


          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    -430.21832150     -2312253.807    -0.990
   8   1s1/2  1/2  -1   2    -430.21853943      2312250.807     0.990
                                                     -3.000     0.000

   8   2s1/2 -1/2  -1   7     -47.99403412      -209263.574    -0.998
   8   2s1/2  1/2  -1   3     -48.00920069       209180.613     0.998
                                                    -82.961     0.000

   8   2p3/2 -3/2  -2   9     -40.05724883       -35221.077    -0.998
   8   2p3/2 -1/2  -2   4     -40.06118173       -11557.755    -0.349
   8   2p1/2 -1/2   1   5     -40.69937171       -62104.535     0.348
   8   2p3/2  1/2  -2   3     -40.06516255        11928.552     0.316
   8   2p1/2  1/2   1   3     -40.69547689        61747.974    -0.315
   8   2p3/2  3/2  -2   3     -40.06919312        35207.054     0.998
                                                      0.212     0.000

   8   3s1/2 -1/2  -1  10      -4.41034594       -29813.490    -1.000
   8   3s1/2  1/2  -1   3      -4.44639110        29845.499     1.000
                                                     32.009    -0.000

   8   3p3/2 -3/2  -2  13      -2.30859669        -4252.707    -1.000
   8   3p3/2 -1/2  -2   4      -2.31728522        -1166.392    -0.645
   8   3p1/2 -1/2   1   5      -2.41129996        -7771.088     0.644
   8   3p3/2  1/2  -2   4      -2.32800791         2335.768    -0.135
   8   3p1/2  1/2   1   4      -2.40053016         6594.428     0.135
   8   3p3/2  3/2  -2   3      -2.34374704         4260.035     1.000
                                                      0.043    -0.000

  ---------------------------------------------------------
                                                    -53.696
                                      (S)           -53.952
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00004035


 *******************************************************************************
                                <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       -0.0345149344
                  INT       -0.0345149344     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006835463
                  INT       -0.0006835463     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000038140
                  INT       -0.0000038140     RAT   1.0000000000
 IT   2  charge   DNS       -0.0391790854
                  INT       -0.0391790854     RAT   1.0000000000
 IT   2  spin     DNS       -0.0019567259
                  INT       -0.0019567259     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001856001
                  INT       -0.0001856001     RAT   1.0000000000
 IT   3  charge   DNS       -0.0222451398
                  INT       -0.0222451398     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040119237
                  INT       -0.0040119237     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000809917
                  INT       -0.0000809917     RAT   1.0000000000
 IT   4  charge   DNS       -0.0051890853
                  INT       -0.0051890853     RAT   1.0000000000
 IT   4  spin     DNS        0.0002068011
                  INT        0.0002068011     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000037682
                  INT       -0.0000037682     RAT   1.0000000000
 IT   5  charge   DNS       -0.0344521525
                  INT       -0.0344521525     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006339267
                  INT       -0.0006339267     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000092465
                  INT       -0.0000092465     RAT   1.0000000000
 IT   6  charge   DNS       -0.0425434691
                  INT       -0.0425434691     RAT   1.0000000000
 IT   6  spin     DNS       -0.0024188680
                  INT       -0.0024188680     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001552110
                  INT       -0.0001552110     RAT   1.0000000000
 IT   7  charge   DNS       -0.0284097502
                  INT       -0.0284097502     RAT   1.0000000000
 IT   7  spin     DNS       -0.0044495749
                  INT       -0.0044495749     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000745426
                  INT       -0.0000745426     RAT   1.0000000000
 IT   8  charge   DNS       -0.0110702281
                  INT       -0.0110702281     RAT   1.0000000000
 IT   8  spin     DNS        0.0012464054
                  INT        0.0012464054     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001063998
                  INT       -0.0001063998     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1730069716
 <SCF>:     TOTDOSEF    28.2944830131  TOTDOSEFX   28.2944830131

 <CHRDNS>:  TOTNOS       9.1730069716  DQ           0.1730069716
 <CHRDNS>:  TOTDOS      28.2944830131  TOTDOSX     28.2944830131


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.17300697 els.
 E_F CORRECTION     -0.00611451
 NEW FERMI ENERGY    0.73862359


  33 E= 0.7386 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1735   1.0215    0.0042  -0.0024  -0.00000  0.00000    -6.37 s      0.01
  p    1.2718   1.5290   -0.0357  -0.0083   0.00126  0.00000     0.04 ns     0.00
  d    1.7719   0.3583   -0.0276   0.0031  -0.00627 -0.00011    -0.03 cor    0.01
  f    0.3550   0.0638   -0.0118   0.0010  -0.00147  0.00002   -0.01
 sum   3.5722   2.9726   -0.0709  -0.0066  -0.00649 -0.00009    -6.38 v+c   -6.37
 E_band         1.38698419 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7386 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1775   0.5726   -0.0012  -0.0021   0.00000  0.00000   -10.53 s      0.14
  p    1.9217   0.7477   -0.1647  -0.0011   0.00188 -0.00004    -0.04 ns    -0.00
  d   13.2717   2.4578   -0.4758  -0.0159   0.02645 -0.00120    -0.19 cor    0.14
  f    0.3837   0.0725   -0.0126   0.0010  -0.00149  0.00002   -0.01
 sum  15.7546   3.8507   -0.6544  -0.0181   0.02684 -0.00122   -10.77 v+c  -10.63
 E_band         2.27662646 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7386 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1733   0.6255   -0.0004  -0.0022   0.00000  0.00000   -11.13 s      0.28
  p    1.7354   0.8337   -0.1321  -0.0025   0.00171 -0.00003    -0.01 ns    -0.00
  d   15.9527   3.4645   -0.3398  -0.0343   0.03857 -0.00059    -0.05 cor    0.28
  f    0.3736   0.0699   -0.0123   0.0010  -0.00148  0.00002   -0.01
 sum  18.2350   4.9935   -0.4846  -0.0381   0.03880 -0.00060   -11.20 v+c  -10.93
 E_band         2.98073124 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7386 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1732   0.6676   -0.0009   0.0035  -0.00000 -0.00000    23.10 s    -53.88
  p    1.6560   0.8949   -0.1308   0.0065   0.00182 -0.00009    -0.18 ns     0.26
  d   16.8676   4.5590   -0.9355   0.3435   0.14079 -0.00392    -2.81 cor  -53.62
  f    0.3628   0.0673   -0.0106   0.0012  -0.00142  0.00003   -0.01
 sum  19.0596   6.1887   -1.0777   0.3547   0.14118 -0.00399    20.10 v+c  -33.52
 E_band         3.71396237 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7386 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1915   1.0160    0.0051  -0.0024  -0.00000  0.00000    -6.51 s      0.01
  p    1.2785   1.5205   -0.0343  -0.0082   0.00122  0.00000     0.04 ns     0.00
  d    1.8276   0.3636   -0.0423   0.0033  -0.00658 -0.00013    -0.03 cor    0.01
  f    0.3489   0.0642   -0.0138   0.0010  -0.00151  0.00002   -0.01
 sum   3.6465   2.9644   -0.0853  -0.0063  -0.00686 -0.00012    -6.52 v+c   -6.51
 E_band         1.38061986 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7386 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1873   0.5711   -0.0008  -0.0021   0.00000  0.00000   -10.27 s      0.15
  p    1.8655   0.7563   -0.1537  -0.0012   0.00173 -0.00004    -0.03 ns    -0.00
  d   12.5921   2.4657   -0.4474  -0.0184   0.02430 -0.00109    -0.16 cor    0.14
  f    0.3820   0.0730   -0.0147   0.0010  -0.00157  0.00002   -0.01
 sum  15.0270   3.8661   -0.6167  -0.0206   0.02445 -0.00111   -10.48 v+c  -10.34
 E_band         2.27480543 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7386 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1842   0.6234   -0.0000  -0.0022  -0.00000  0.00000   -10.95 s      0.28
  p    1.6961   0.8404   -0.1240  -0.0026   0.00157 -0.00002    -0.00 ns    -0.00
  d   15.8632   3.4663   -0.2757  -0.0369   0.03263 -0.00054    -0.03 cor    0.28
  f    0.3712   0.0704   -0.0144   0.0010  -0.00155  0.00002   -0.01
 sum  18.1148   5.0005   -0.4141  -0.0406   0.03266 -0.00054   -11.00 v+c  -10.71
 E_band         2.97243913 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7386 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1852   0.6642   -0.0004   0.0036  -0.00000 -0.00000    23.08 s    -53.95
  p    1.6276   0.8989   -0.1236   0.0065   0.00169 -0.00009    -0.17 ns     0.26
  d   17.6791   4.5300   -0.6035   0.3538   0.14366 -0.00445    -3.06 cor  -53.70
  f    0.3597   0.0677   -0.0127   0.0013  -0.00149  0.00002   -0.01
 sum  19.8517   6.1609   -0.7401   0.3652   0.14386 -0.00451    19.84 v+c  -33.86
 E_band         3.68786370 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.2945   9.0000             0.1473           -0.00304
 E_band         5.16865148 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.972590693989941     
 <SCF>:   QEL    21.850655610580805     
 <SCF>:   QEL    22.993508021718320     
 <SCF>:   QEL    24.188722145917474     
 <SCF>:   QEL    12.964360170669190     
 <SCF>:   QEL    21.866100872156370     
 <SCF>:   QEL    23.000528201229468     
 <SCF>:   QEL    24.160888289502587     

          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  12.97259  -0.02741   0.00000    1   0.00455  -0.00319
       2   721  22  21.85066  -0.14934  -0.00000    1   0.00455  -0.00319
       3   721  23  22.99351  -0.00649   0.00000    1   0.00455  -0.00319
       4   721  24  24.18872   0.18872  -0.00000    1   0.00455  -0.00319
       5   721  13  12.96436  -0.03564  -0.00000    2  -0.00455   0.00319
       6   721  22  21.86610  -0.13390  -0.00000    2  -0.00455   0.00319
       7   721  23  23.00053   0.00053  -0.00000    2  -0.00455   0.00319
       8   721  24  24.16089   0.16089  -0.00000    2  -0.00455   0.00319

     total energy       -3090.26554945

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.763631
 *******************************************************************************

     rms-error for type  1:  V =  7.3878D-01     B =  3.4069D-03
     rms-error for type  2:  V =  9.8351D-01     B =  4.6821D-03
     rms-error for type  3:  V =  3.6659D-01     B =  8.3149D-03
     rms-error for type  4:  V =  1.3940D+00     B =  4.0966D-02
     rms-error for type  5:  V =  8.4290D-01     B =  3.3084D-03
     rms-error for type  6:  V =  7.7341D-01     B =  5.3910D-03
     rms-error for type  7:  V =  3.2560D-01     B =  8.8125D-03
     rms-error for type  8:  V =  1.1146D+00     B =  3.9238D-02
     iter.   4     average:  V =  1.3940D+00     B =  4.0966D-02

     execution time for last iteration         9.548 sec


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


 *******************************************************************************
   4 ERR 0.139E+01 0.410E-01 EF  0.73862 -0.00611 D  28.294 M   0.1473  -0.0030
     ETOT      -3090.26554945    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  =  -1.577

          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    -109.286813     2     2    core     -
          Al     1  13   2  s  1/2      -6.639056     2     4    core     -
          Al     1  13   2  p  1/2      -3.884128
          Al     1  13   2  p  3/2      -3.851824     6    10    core     -

          Ti     2  22   1  s  1/2    -355.533798     2     2    core     -
          Ti     2  22   2  s  1/2     -38.030432     2     4    core     -
          Ti     2  22   2  p  1/2     -31.587512
          Ti     2  22   2  p  3/2     -31.164458     6    10    core     -
          Ti     2  22   3  s  1/2      -3.303087     2    12    core     -
          Ti     2  22   3  p  1/2      -1.624106
          Ti     2  22   3  p  3/2      -1.576541     6    18    core     -

          V      3  23   1  s  1/2    -391.949553     2     2    core     -
          V      3  23   2  s  1/2     -42.886454     2     4    core     -
          V      3  23   2  p  1/2     -36.012521
          V      3  23   2  p  3/2     -35.492138     6    10    core     -
          V      3  23   3  s  1/2      -3.871386     2    12    core     -
          V      3  23   3  p  1/2      -2.020079
          V      3  23   3  p  3/2      -1.959293     6    18    core     -

          Cr     4  24   1  s  1/2    -430.221510     2     2    core     -
          Cr     4  24   2  s  1/2     -48.006687     2     4    core     -
          Cr     4  24   2  p  1/2     -40.702237
          Cr     4  24   2  p  3/2     -40.068097     6    10    core     -
          Cr     4  24   3  s  1/2      -4.432066     2    12    core     -
          Cr     4  24   3  p  1/2      -2.405864
          Cr     4  24   3  p  3/2      -2.329612     6    18    core     -

          Al     5  13   1  s  1/2    -109.285118     2     2    core     -
          Al     5  13   2  s  1/2      -6.636614     2     4    core     -
          Al     5  13   2  p  1/2      -3.881717
          Al     5  13   2  p  3/2      -3.849410     6    10    core     -

          Ti     6  22   1  s  1/2    -355.540280     2     2    core     -
          Ti     6  22   2  s  1/2     -38.036723     2     4    core     -
          Ti     6  22   2  p  1/2     -31.593855
          Ti     6  22   2  p  3/2     -31.170796     6    10    core     -
          Ti     6  22   3  s  1/2      -3.306725     2    12    core     -
          Ti     6  22   3  p  1/2      -1.627363
          Ti     6  22   3  p  3/2      -1.579758     6    18    core     -

          V      7  23   1  s  1/2    -391.956136     2     2    core     -
          V      7  23   2  s  1/2     -42.892818     2     4    core     -
          V      7  23   2  p  1/2     -36.018942
          V      7  23   2  p  3/2     -35.498553     6    10    core     -
          V      7  23   3  s  1/2      -3.875113     2    12    core     -
          V      7  23   3  p  1/2      -2.023478
          V      7  23   3  p  3/2      -1.962648     6    18    core     -

          Cr     8  24   1  s  1/2    -430.225821     2     2    core     -
          Cr     8  24   2  s  1/2     -48.010776     2     4    core     -
          Cr     8  24   2  p  1/2     -40.706376
          Cr     8  24   2  p  3/2     -40.072232     6    10    core     -
          Cr     8  24   3  s  1/2      -4.434238     2    12    core     -
          Cr     8  24   3  p  1/2      -2.407817
          Cr     8  24   3  p  3/2      -2.331530     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    -109.28682026      -345267.759    -0.997
   1   1s1/2  1/2  -1   2    -109.28680666       345267.777     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.63906411       -23324.338    -1.000
   1   2s1/2  1/2  -1   3      -6.63904804        23324.335     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  19      -3.85183385        -3541.513    -1.000
   1   2p3/2 -1/2  -2   3      -3.85182745        -1181.091    -0.333
   1   2p1/2 -1/2   1   5      -3.88412491        -6000.765     0.332
   1   2p3/2  1/2  -2   3      -3.85182106         1179.919     0.334
   1   2p1/2  1/2   1   3      -3.88413130         6001.936    -0.334
   1   2p3/2  3/2  -2   3      -3.85181467         3541.515     1.000
                                                      0.000     0.000

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


          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    -355.53379910     -1761374.576    -0.992
   2   1s1/2  1/2  -1   2    -355.53379631      1761374.573     0.992
                                                     -0.003    -0.000

   2   2s1/2 -1/2  -1   8     -38.03045279      -154128.822    -0.999
   2   2s1/2  1/2  -1   2     -38.03041090       154129.036     0.999
                                                      0.214    -0.000

   2   2p3/2 -3/2  -2  10     -31.16447462       -25848.902    -0.998
   2   2p3/2 -1/2  -2   4     -31.16446336        -8616.883    -0.333
   2   2p1/2 -1/2   1   5     -31.58750659       -45072.056     0.332
   2   2p3/2  1/2  -2   3     -31.16445211         8615.731     0.333
   2   2p1/2  1/2   1   3     -31.58751765        45073.171    -0.332
   2   2p3/2  3/2  -2   2     -31.16444085        25848.938     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.30314728       -21079.188    -1.000
   2   3s1/2  1/2  -1   3      -3.30302577        21079.162     1.000
                                                     -0.026     0.000

   2   3p3/2 -3/2  -2  14      -1.57660147        -2933.968    -1.000
   2   3p3/2 -1/2  -2   4      -1.57656130         -980.079    -0.331
   2   3p1/2 -1/2   1   5      -1.62408591        -5129.584     0.331
   2   3p3/2  1/2  -2   3      -1.57652121          975.912     0.335
   2   3p1/2  1/2   1   3      -1.62412607         5133.758    -0.335
   2   3p3/2  3/2  -2   3      -1.57648117         2933.961     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.183
                                      (S)             0.184
  *********************************************************


          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    -391.94955502     -2023759.769    -0.991
   3   1s1/2  1/2  -1   2    -391.94955026      2023759.782     0.991
                                                      0.013    -0.000

   3   2s1/2 -1/2  -1   7     -42.88650057      -180161.448    -0.998
   3   2s1/2  1/2  -1   3     -42.88640760       180161.936     0.998
                                                      0.488    -0.000

   3   2p3/2 -3/2  -2   9     -35.49217478       -30280.213    -0.998
   3   2p3/2 -1/2  -2   3     -35.49214994       -10094.630    -0.333
   3   2p1/2 -1/2   1   5     -36.01250858       -53019.879     0.332
   3   2p3/2  1/2  -2   3     -35.49212509        10092.207     0.333
   3   2p1/2  1/2   1   3     -36.01253294        53022.218    -0.332
   3   2p3/2  3/2  -2   2     -35.49210025        30280.296     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  11      -3.87150871       -25221.243    -1.000
   3   3s1/2  1/2  -1   3      -3.87126281        25221.120     1.000
                                                     -0.123     0.000

   3   3p3/2 -3/2  -2  14      -1.95941449        -3561.700    -1.000
   3   3p3/2 -1/2  -2   4      -1.95933357        -1191.239    -0.330
   3   3p1/2 -1/2   1   5      -2.02003901        -6253.700     0.329
   3   3p3/2  1/2  -2   3      -1.95925286         1183.265     0.337
   3   3p1/2  1/2   1   3      -2.02011990         6261.701    -0.337
   3   3p3/2  3/2  -2   3      -1.95917237         3561.672     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.376
                                      (S)             0.378
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000082

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.22140509     -2312250.386    -0.990
   4   1s1/2  1/2  -1   2    -430.22161515      2312247.437     0.990
                                                     -2.949     0.000

   4   2s1/2 -1/2  -1   7     -47.99919151      -209260.833    -0.998
   4   2s1/2  1/2  -1   3     -48.01418382       209178.768     0.998
                                                    -82.064     0.000

   4   2p3/2 -3/2  -2   9     -40.06219526       -35220.302    -0.998
   4   2p3/2 -1/2  -2   4     -40.06608278       -11559.569    -0.349
   4   2p1/2 -1/2   1   5     -40.70420971       -62101.324     0.348
   4   2p3/2  1/2  -2   3     -40.07001713        11926.034     0.316
   4   2p1/2  1/2   1   3     -40.70036044        61748.940    -0.315
   4   2p3/2  3/2  -2   3     -40.07400005        35206.431     0.998
                                                      0.210     0.000

   4   3s1/2 -1/2  -1  10      -4.41424878       -29822.570    -1.000
   4   3s1/2  1/2  -1   3      -4.44988248        29854.300     1.000
                                                     31.730    -0.000

   4   3p3/2 -3/2  -2  13      -2.31223920        -4254.757    -1.000
   4   3p3/2 -1/2  -2   4      -2.32085703        -1167.358    -0.642
   4   3p1/2 -1/2   1   5      -2.41464402        -7774.219     0.642
   4   3p3/2  1/2  -2   4      -2.33147752         2322.463    -0.130
   4   3p1/2  1/2   1   4      -2.40397684         6611.897     0.130
   4   3p3/2  3/2  -2   3      -2.34698637         4262.017     1.000
                                                      0.044    -0.000

  ---------------------------------------------------------
                                                    -53.031
                                      (S)           -53.284
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004063

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.28512458      -345268.132    -0.997
   5   1s1/2  1/2  -1   2    -109.28511128       345268.149     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.63662170       -23325.919    -1.000
   5   2s1/2  1/2  -1   3      -6.63660603        23325.916     1.000
                                                     -0.003    -0.000

   5   2p3/2 -3/2  -2  19      -3.84941908        -3541.883    -1.000
   5   2p3/2 -1/2  -2   3      -3.84941285        -1181.200    -0.333
   5   2p1/2 -1/2   1   5      -3.88171412        -6001.401     0.332
   5   2p3/2  1/2  -2   3      -3.84940662         1180.057     0.334
   5   2p1/2  1/2   1   3      -3.88172034         6002.541    -0.333
   5   2p3/2  3/2  -2   3      -3.84940040         3541.885     1.000
                                                      0.000     0.000

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


          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    -355.54028162     -1761374.529    -0.992
   6   1s1/2  1/2  -1   2    -355.54027893      1761374.527     0.992
                                                     -0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.03674478      -154130.431    -0.999
   6   2s1/2  1/2  -1   2     -38.03670165       154130.653     0.999
                                                      0.222    -0.000

   6   2p3/2 -3/2  -2  10     -31.17081352       -25849.162    -0.998
   6   2p3/2 -1/2  -2   4     -31.17080194        -8616.987    -0.333
   6   2p1/2 -1/2   1   5     -31.59384923       -45072.480     0.332
   6   2p3/2  1/2  -2   3     -31.17079035         8615.801     0.333
   6   2p1/2  1/2   1   3     -31.59386060        45073.628    -0.332
   6   2p3/2  3/2  -2   2     -31.17077877        25849.200     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.30678849       -21089.147    -1.000
   6   3s1/2  1/2  -1   3      -3.30666203        21089.125     1.000
                                                     -0.022     0.000

   6   3p3/2 -3/2  -2  14      -1.57982033        -2936.166    -1.000
   6   3p3/2 -1/2  -2   4      -1.57977845         -980.900    -0.331
   6   3p1/2 -1/2   1   5      -1.62734262        -5133.263     0.331
   6   3p3/2  1/2  -2   3      -1.57973666          976.558     0.336
   6   3p1/2  1/2   1   3      -1.62738447         5137.612    -0.335
   6   3p3/2  3/2  -2   3      -1.57969493         2936.159     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.195
                                      (S)             0.197
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000097

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -391.95613881     -2023759.756    -0.991
   7   1s1/2  1/2  -1   2    -391.95613419      2023759.769     0.991
                                                      0.013    -0.000

   7   2s1/2 -1/2  -1   7     -42.89286575      -180163.195    -0.998
   7   2s1/2  1/2  -1   3     -42.89277090       180163.695     0.998
                                                      0.500    -0.000

   7   2p3/2 -3/2  -2   9     -35.49859137       -30280.495    -0.998
   7   2p3/2 -1/2  -2   3     -35.49856605       -10094.748    -0.333
   7   2p1/2 -1/2   1   5     -36.01892923       -53020.336     0.332
   7   2p3/2  1/2  -2   3     -35.49854072        10092.278     0.333
   7   2p1/2  1/2   1   3     -36.01895406        53022.720    -0.332
   7   2p3/2  3/2  -2   2     -35.49851541        30280.580     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  11      -3.87523935       -25231.675    -1.000
   7   3s1/2  1/2  -1   3      -3.87498739        25231.553     1.000
                                                     -0.122     0.000

   7   3p3/2 -3/2  -2  14      -1.96277244        -3564.038    -1.000
   7   3p3/2 -1/2  -2   4      -1.96268948        -1192.119    -0.330
   7   3p1/2 -1/2   1   5      -2.02343663        -6257.611     0.329
   7   3p3/2  1/2  -2   3      -1.96260674         1183.945     0.337
   7   3p1/2  1/2   1   3      -2.02351955         6265.812    -0.337
   7   3p3/2  3/2  -2   3      -1.96252423         3564.010     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.389
                                      (S)             0.391
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000082

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22571630     -2312250.481    -0.990
   8   1s1/2  1/2  -1   2    -430.22592662      2312247.527     0.990
                                                     -2.954     0.000

   8   2s1/2 -1/2  -1   7     -48.00326881      -209262.333    -0.998
   8   2s1/2  1/2  -1   3     -48.01828435       209180.140     0.998
                                                    -82.193     0.000

   8   2p3/2 -3/2  -2   9     -40.06632084       -35220.551    -0.998
   8   2p3/2 -1/2  -2   4     -40.07021429       -11559.381    -0.349
   8   2p1/2 -1/2   1   5     -40.70835198       -62101.986     0.348
   8   2p3/2  1/2  -2   3     -40.07415470        11926.411     0.316
   8   2p1/2  1/2   1   3     -40.70449678        61749.058    -0.315
   8   2p3/2  3/2  -2   3     -40.07814385        35206.658     0.998
                                                      0.210     0.000

   8   3s1/2 -1/2  -1  11      -4.41639203       -29830.594    -1.000
   8   3s1/2  1/2  -1   3      -4.45208398        29862.349     1.000
                                                     31.755    -0.000

   8   3p3/2 -3/2  -2  13      -2.31412769        -4256.573    -1.000
   8   3p3/2 -1/2  -2   4      -2.32275719        -1167.812    -0.642
   8   3p1/2 -1/2   1   5      -2.41661487        -7777.495     0.642
   8   3p3/2  1/2  -2   4      -2.33339360         2324.923    -0.130
   8   3p1/2  1/2   1   4      -2.40593177         6613.163     0.130
   8   3p3/2  3/2  -2   3      -2.34893389         4263.836     1.000
                                                      0.042    -0.000

  ---------------------------------------------------------
                                                    -53.140
                                      (S)           -53.392
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003962


 *******************************************************************************
                                <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       -0.0337820639
                  INT       -0.0337820639     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006668124
                  INT       -0.0006668124     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000005583
                  INT       -0.0000005583     RAT   1.0000000002
 IT   2  charge   DNS       -0.0388650188
                  INT       -0.0388650188     RAT   1.0000000000
 IT   2  spin     DNS       -0.0017692685
                  INT       -0.0017692685     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001970465
                  INT       -0.0001970465     RAT   1.0000000000
 IT   3  charge   DNS       -0.0212656863
                  INT       -0.0212656863     RAT   1.0000000000
 IT   3  spin     DNS       -0.0038803610
                  INT       -0.0038803610     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001002292
                  INT       -0.0001002292     RAT   1.0000000000
 IT   4  charge   DNS       -0.0039344750
                  INT       -0.0039344750     RAT   1.0000000000
 IT   4  spin     DNS        0.0008011975
                  INT        0.0008011975     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000503067
                  INT       -0.0000503067     RAT   1.0000000000
 IT   5  charge   DNS       -0.0337824415
                  INT       -0.0337824415     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006167596
                  INT       -0.0006167596     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000051563
                  INT       -0.0000051563     RAT   1.0000000000
 IT   6  charge   DNS       -0.0419637576
                  INT       -0.0419637576     RAT   1.0000000000
 IT   6  spin     DNS       -0.0021710364
                  INT       -0.0021710364     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001693420
                  INT       -0.0001693420     RAT   1.0000000000
 IT   7  charge   DNS       -0.0270842213
                  INT       -0.0270842213     RAT   1.0000000000
 IT   7  spin     DNS       -0.0042946491
                  INT       -0.0042946491     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000912139
                  INT       -0.0000912139     RAT   1.0000000000
 IT   8  charge   DNS       -0.0093900062
                  INT       -0.0093900062     RAT   1.0000000000
 IT   8  spin     DNS        0.0016165352
                  INT        0.0016165352     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001387561
                  INT       -0.0001387561     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1072512662
 <SCF>:     TOTDOSEF    29.1861014027  TOTDOSEFX   29.1861014027

 <CHRDNS>:  TOTNOS       9.1072512662  DQ           0.1072512662
 <CHRDNS>:  TOTDOS      29.1861014027  TOTDOSX     29.1861014027


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.10725127 els.
 E_F CORRECTION     -0.00367474
 NEW FERMI ENERGY    0.73494885


  33 E= 0.7349 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1749   1.0212    0.0033  -0.0024  -0.00000  0.00000    -6.31 s      0.01
  p    1.3416   1.5244   -0.0457  -0.0081   0.00132 -0.00000     0.04 ns     0.00
  d    1.7759   0.3553   -0.0296   0.0031  -0.00635 -0.00011    -0.03 cor    0.01
  f    0.3608   0.0634   -0.0132   0.0010  -0.00144  0.00002   -0.01
 sum   3.6532   2.9643   -0.0851  -0.0064  -0.00647 -0.00009    -6.32 v+c   -6.31
 E_band         1.37560585 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7349 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1833   0.5725   -0.0021  -0.0021   0.00000  0.00000   -10.40 s      0.18
  p    2.0864   0.7442   -0.1863  -0.0008   0.00192 -0.00005    -0.05 ns    -0.00
  d   13.5891   2.4846   -0.4859  -0.0164   0.02308 -0.00119    -0.19 cor    0.18
  f    0.3906   0.0721   -0.0142   0.0010  -0.00145  0.00002   -0.01
 sum  16.2494   3.8734   -0.6885  -0.0183   0.02355 -0.00121   -10.65 v+c  -10.47
 E_band         2.27983162 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7349 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1787   0.6242   -0.0012  -0.0022   0.00000  0.00000   -11.04 s      0.38
  p    1.8840   0.8280   -0.1526  -0.0023   0.00179 -0.00003    -0.01 ns    -0.00
  d   16.3885   3.4885   -0.3669  -0.0349   0.03661 -0.00059    -0.05 cor    0.38
  f    0.3797   0.0694   -0.0138   0.0010  -0.00144  0.00002   -0.01
 sum  18.8309   5.0102   -0.5345  -0.0385   0.03696 -0.00060   -11.11 v+c  -10.74
 E_band         2.97760082 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7349 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1786   0.6645   -0.0018   0.0035   0.00000 -0.00000    22.76 s    -53.28
  p    1.8005   0.8857   -0.1530   0.0067   0.00194 -0.00009    -0.18 ns     0.25
  d   17.4337   4.5345   -1.0422   0.3438   0.14681 -0.00416    -2.91 cor  -53.03
  f    0.3681   0.0667   -0.0120   0.0012  -0.00137  0.00003   -0.01
 sum  19.7809   6.1514   -1.2089   0.3552   0.14737 -0.00423    19.66 v+c  -33.37
 E_band         3.67703894 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7349 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1923   1.0160    0.0040  -0.0024  -0.00000  0.00000    -6.44 s      0.01
  p    1.3451   1.5167   -0.0443  -0.0080   0.00128 -0.00000     0.04 ns     0.00
  d    1.8378   0.3605   -0.0422   0.0033  -0.00679 -0.00013    -0.03 cor    0.01
  f    0.3560   0.0638   -0.0148   0.0010  -0.00149  0.00002   -0.01
 sum   3.7312   2.9571   -0.0973  -0.0061  -0.00700 -0.00011    -6.45 v+c   -6.44
 E_band         1.36953059 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7349 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1926   0.5708   -0.0018  -0.0021   0.00000  0.00000   -10.13 s      0.20
  p    2.0210   0.7524   -0.1750  -0.0009   0.00177 -0.00004    -0.04 ns    -0.00
  d   12.9056   2.4859   -0.4707  -0.0183   0.02172 -0.00110    -0.17 cor    0.20
  f    0.3900   0.0725   -0.0160   0.0010  -0.00154  0.00002   -0.01
 sum  15.5092   3.8816   -0.6635  -0.0202   0.02194 -0.00112   -10.35 v+c  -10.15
 E_band         2.27386914 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7349 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1891   0.6220   -0.0010  -0.0022   0.00000  0.00000   -10.84 s      0.39
  p    1.8363   0.8347   -0.1439  -0.0023   0.00164 -0.00003    -0.01 ns    -0.00
  d   16.2547   3.4873   -0.3256  -0.0370   0.03153 -0.00056    -0.04 cor    0.39
  f    0.3784   0.0698   -0.0155   0.0010  -0.00152  0.00002   -0.01
 sum  18.6585   5.0138   -0.4860  -0.0405   0.03165 -0.00056   -10.89 v+c  -10.50
 E_band         2.96775764 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7349 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1900   0.6615   -0.0014   0.0035   0.00000 -0.00000    22.81 s    -53.39
  p    1.7630   0.8905   -0.1449   0.0067   0.00180 -0.00009    -0.18 ns     0.25
  d   18.0960   4.5273   -0.7302   0.3541   0.14765 -0.00456    -3.11 cor  -53.14
  f    0.3663   0.0671   -0.0138   0.0013  -0.00145  0.00002   -0.01
 sum  20.4154   6.1465   -0.8903   0.3656   0.14799 -0.00463    19.51 v+c  -33.63
 E_band         3.66458227 [Ry]
 -------------------------------------------------------------------------------
 TOT  29.1861   9.0000             0.1476           -0.00313
 E_band         5.14645361 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964309694186582     
 <SCF>:   QEL    21.873443258645210     
 <SCF>:   QEL    23.010176733885455     
 <SCF>:   QEL    24.151436329826073     
 <SCF>:   QEL    12.957092818531734     
 <SCF>:   QEL    21.881618115647601     
 <SCF>:   QEL    23.013793232535345     
 <SCF>:   QEL    24.146549347651643     

          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  12.96431  -0.03569   0.00000    1   0.00212  -0.00149
       2   721  22  21.87344  -0.12656   0.00000    1   0.00212  -0.00149
       3   721  23  23.01018   0.01018  -0.00000    1   0.00212  -0.00149
       4   721  24  24.15144   0.15144   0.00000    1   0.00212  -0.00149
       5   721  13  12.95709  -0.04291  -0.00000    2  -0.00212   0.00149
       6   721  22  21.88162  -0.11838  -0.00000    2  -0.00212   0.00149
       7   721  23  23.01379   0.01379   0.00000    2  -0.00212   0.00149
       8   721  24  24.14655   0.14655  -0.00000    2  -0.00212   0.00149

     total energy       -3090.27151668

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.762568
 *******************************************************************************

     rms-error for type  1:  V =  7.9031D-01     B =  3.2038D-03
     rms-error for type  2:  V =  6.6619D-01     B =  4.4525D-03
     rms-error for type  3:  V =  2.8841D-01     B =  7.9408D-03
     rms-error for type  4:  V =  9.7151D-01     B =  3.9195D-02
     rms-error for type  5:  V =  9.2968D-01     B =  3.1078D-03
     rms-error for type  6:  V =  5.9164D-01     B =  4.9621D-03
     rms-error for type  7:  V =  2.9652D-01     B =  8.3140D-03
     rms-error for type  8:  V =  9.0909D-01     B =  3.7773D-02
     iter.   5     average:  V =  9.7151D-01     B =  3.9195D-02

     execution time for last iteration         9.558 sec


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


 *******************************************************************************
   5 ERR 0.972E+00 0.392E-01 EF  0.73495 -0.00367 D  29.186 M   0.1476  -0.0031
     ETOT      -3090.27151668    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  =  -1.599

          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    -109.306431     2     2    core     -
          Al     1  13   2  s  1/2      -6.657434     2     4    core     -
          Al     1  13   2  p  1/2      -3.902427
          Al     1  13   2  p  3/2      -3.870111     6    10    core     -

          Ti     2  22   1  s  1/2    -355.572772     2     2    core     -
          Ti     2  22   2  s  1/2     -38.068680     2     4    core     -
          Ti     2  22   2  p  1/2     -31.626010
          Ti     2  22   2  p  3/2     -31.202932     6    10    core     -
          Ti     2  22   3  s  1/2      -3.327139     2    12    core     -
          Ti     2  22   3  p  1/2      -1.646573
          Ti     2  22   3  p  3/2      -1.598828     6    18    core     -

          V      3  23   1  s  1/2    -391.988902     2     2    core     -
          V      3  23   2  s  1/2     -42.925284     2     4    core     -
          V      3  23   2  p  1/2     -36.051634
          V      3  23   2  p  3/2     -35.531223     6    10    core     -
          V      3  23   3  s  1/2      -3.893531     2    12    core     -
          V      3  23   3  p  1/2      -2.040644
          V      3  23   3  p  3/2      -1.979634     6    18    core     -

          Cr     4  24   1  s  1/2    -430.245518     2     2    core     -
          Cr     4  24   2  s  1/2     -48.036842     2     4    core     -
          Cr     4  24   2  p  1/2     -40.731821
          Cr     4  24   2  p  3/2     -40.097719     6    10    core     -
          Cr     4  24   3  s  1/2      -4.452166     2    12    core     -
          Cr     4  24   3  p  1/2      -2.424553
          Cr     4  24   3  p  3/2      -2.348081     6    18    core     -

          Al     5  13   1  s  1/2    -109.306792     2     2    core     -
          Al     5  13   2  s  1/2      -6.656855     2     4    core     -
          Al     5  13   2  p  1/2      -3.901889
          Al     5  13   2  p  3/2      -3.869568     6    10    core     -

          Ti     6  22   1  s  1/2    -355.578235     2     2    core     -
          Ti     6  22   2  s  1/2     -38.074092     2     4    core     -
          Ti     6  22   2  p  1/2     -31.631452
          Ti     6  22   2  p  3/2     -31.208371     6    10    core     -
          Ti     6  22   3  s  1/2      -3.330267     2    12    core     -
          Ti     6  22   3  p  1/2      -1.649352
          Ti     6  22   3  p  3/2      -1.601569     6    18    core     -

          V      7  23   1  s  1/2    -391.994796     2     2    core     -
          V      7  23   2  s  1/2     -42.931087     2     4    core     -
          V      7  23   2  p  1/2     -36.057473
          V      7  23   2  p  3/2     -35.537058     6    10    core     -
          V      7  23   3  s  1/2      -3.897099     2    12    core     -
          V      7  23   3  p  1/2      -2.043910
          V      7  23   3  p  3/2      -1.982860     6    18    core     -

          Cr     8  24   1  s  1/2    -430.248404     2     2    core     -
          Cr     8  24   2  s  1/2     -48.039622     2     4    core     -
          Cr     8  24   2  p  1/2     -40.734628
          Cr     8  24   2  p  3/2     -40.100524     6    10    core     -
          Cr     8  24   3  s  1/2      -4.453571     2    12    core     -
          Cr     8  24   3  p  1/2      -2.425778
          Cr     8  24   3  p  3/2      -2.349278     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    -109.30644296      -345269.530    -0.997
   1   1s1/2  1/2  -1   2    -109.30641845       345269.566     0.997
                                                      0.036    -0.000

   1   2s1/2 -1/2  -1  12      -6.65744827       -23330.169    -1.000
   1   2s1/2  1/2  -1   3      -6.65741915        23330.163     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.87012885        -3542.802    -1.000
   1   2p3/2 -1/2  -2   4      -3.87011722        -1182.003    -0.332
   1   2p1/2 -1/2   1   5      -3.90242161        -6002.439     0.332
   1   2p3/2  1/2  -2   3      -3.87010559         1179.870     0.334
   1   2p1/2  1/2   1   3      -3.90243323         6004.568    -0.334
   1   2p3/2  3/2  -2   3      -3.87009397         3542.806     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.030
                                      (S)             0.030
  *********************************************************


          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    -355.57277437     -1761374.089    -0.992
   2   1s1/2  1/2  -1   2    -355.57276899      1761374.085     0.992
                                                     -0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.06871725      -154138.140    -0.999
   2   2s1/2  1/2  -1   3     -38.06864218       154138.522     0.999
                                                      0.382    -0.000

   2   2p3/2 -3/2  -2  10     -31.20296257       -25850.320    -0.998
   2   2p3/2 -1/2  -2   3     -31.20294233        -8617.820    -0.333
   2   2p1/2 -1/2   1   5     -31.62600041       -45074.020     0.332
   2   2p3/2  1/2  -2   3     -31.20292210         8615.749     0.333
   2   2p1/2  1/2   1   3     -31.62602028        45076.025    -0.332
   2   2p3/2  3/2  -2   2     -31.20290188        25850.386     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.32724831       -21126.812    -1.000
   2   3s1/2  1/2  -1   3      -3.32702915        21126.773     1.000
                                                     -0.039     0.000

   2   3p3/2 -3/2  -2  14      -1.59893665        -2944.666    -1.000
   2   3p3/2 -1/2  -2   4      -1.59886392         -985.345    -0.329
   2   3p1/2 -1/2   1   5      -1.64653712        -5146.215     0.329
   2   3p3/2  1/2  -2   3      -1.59879141          977.812     0.337
   2   3p1/2  1/2   1   3      -1.64660971         5153.757    -0.337
   2   3p3/2  3/2  -2   3      -1.59871912         2944.655     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.336
                                      (S)             0.339
  *********************************************************


          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    -391.98890638     -2023758.502    -0.991
   3   1s1/2  1/2  -1   2    -391.98889734      2023758.529     0.991
                                                      0.027    -0.000

   3   2s1/2 -1/2  -1   7     -42.92537184      -180172.575    -0.998
   3   2s1/2  1/2  -1   3     -42.92519600       180173.498     0.998
                                                      0.923    -0.000

   3   2p3/2 -3/2  -2   9     -35.53129338       -30281.819    -0.998
   3   2p3/2 -1/2  -2   3     -35.53124636       -10096.259    -0.332
   3   2p1/2 -1/2   1   5     -36.05161126       -53021.588     0.332
   3   2p3/2  1/2  -2   3     -35.53119934        10091.674     0.333
   3   2p1/2  1/2   1   3     -36.05165736        53026.016    -0.332
   3   2p3/2  3/2  -2   2     -35.53115234        30281.975     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  11      -3.89376402       -25279.583    -1.000
   3   3s1/2  1/2  -1   3      -3.89329869        25279.354     1.000
                                                     -0.229     0.000

   3   3p3/2 -3/2  -2  14      -1.97986285        -3574.582    -1.000
   3   3p3/2 -1/2  -2   4      -1.97970925        -1199.150    -0.327
   3   3p1/2 -1/2   1   5      -2.04056820        -6272.202     0.326
   3   3p3/2  1/2  -2   3      -1.97955642         1184.052     0.340
   3   3p1/2  1/2   1   3      -2.04072137         6287.350    -0.340
   3   3p3/2  3/2  -2   3      -1.97940436         3574.530     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.717
                                      (S)             0.721
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000154

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.24542549     -2312239.072    -0.990
   4   1s1/2  1/2  -1   2    -430.24561016      2312236.280     0.990
                                                     -2.792     0.000

   4   2s1/2 -1/2  -1   7     -48.02961276      -209255.582    -0.998
   4   2s1/2  1/2  -1   3     -48.04407278       209176.241     0.998
                                                    -79.341     0.000

   4   2p3/2 -3/2  -2   9     -40.09203066       -35218.344    -0.998
   4   2p3/2 -1/2  -2   4     -40.09577926       -11565.265    -0.348
   4   2p1/2 -1/2   1   5     -40.73372060       -62092.175     0.347
   4   2p3/2  1/2  -2   3     -40.09957139        11918.475     0.317
   4   2p1/2  1/2   1   3     -40.73001073        61752.575    -0.316
   4   2p3/2  3/2  -2   3     -40.10340862        35204.936     0.998
                                                      0.203     0.000

   4   3s1/2 -1/2  -1  11      -4.43497517       -29876.823    -1.000
   4   3s1/2  1/2  -1   3      -4.46935767        29907.661     1.000
                                                     30.838    -0.000

   4   3p3/2 -3/2  -2  13      -2.33131876        -4267.053    -1.000
   4   3p3/2 -1/2  -2   4      -2.33972278        -1172.275    -0.634
   4   3p1/2 -1/2   1   5      -2.43293651        -7794.157     0.633
   4   3p3/2  1/2  -2   4      -2.35003248         2283.989    -0.112
   4   3p1/2  1/2   1   4      -2.42258159         6675.446     0.112
   4   3p3/2  3/2  -2   3      -2.36484580         4274.089     1.000
                                                      0.039    -0.000

  ---------------------------------------------------------
                                                    -51.054
                                      (S)           -51.295
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003815

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.30680426      -345270.021    -0.997
   5   1s1/2  1/2  -1   2    -109.30678007       345270.055     0.997
                                                      0.034    -0.000

   5   2s1/2 -1/2  -1  12      -6.65686913       -23332.088    -1.000
   5   2s1/2  1/2  -1   3      -6.65684049        23332.082     1.000
                                                     -0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.86958560        -3543.254    -1.000
   5   2p3/2 -1/2  -2   4      -3.86957416        -1182.135    -0.332
   5   2p1/2 -1/2   1   5      -3.90188320        -6003.216     0.332
   5   2p3/2  1/2  -2   3      -3.86956274         1180.039     0.334
   5   2p1/2  1/2   1   3      -3.90189462         6005.308    -0.334
   5   2p3/2  3/2  -2   3      -3.86955132         3543.258     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.028
                                      (S)             0.028
  *********************************************************


          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    -355.57823744     -1761373.929    -0.992
   6   1s1/2  1/2  -1   2    -355.57823207      1761373.927     0.992
                                                     -0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.07413143      -154139.311    -0.999
   6   2s1/2  1/2  -1   3     -38.07405196       154139.717     0.999
                                                      0.406    -0.000

   6   2p3/2 -3/2  -2  10     -31.20840355       -25850.494    -0.998
   6   2p3/2 -1/2  -2   3     -31.20838214        -8617.939    -0.333
   6   2p1/2 -1/2   1   5     -31.63144193       -45074.255     0.332
   6   2p3/2  1/2  -2   3     -31.20836074         8615.747     0.333
   6   2p1/2  1/2   1   3     -31.63146295        45076.376    -0.332
   6   2p3/2  3/2  -2   2     -31.20833934        25850.563     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.33038416       -21135.786    -1.000
   6   3s1/2  1/2  -1   3      -3.33015069        21135.749     1.000
                                                     -0.036     0.000

   6   3p3/2 -3/2  -2  14      -1.60168529        -2946.650    -1.000
   6   3p3/2 -1/2  -2   4      -1.60160773         -986.259    -0.329
   6   3p1/2 -1/2   1   5      -1.64931370        -5149.363     0.329
   6   3p3/2  1/2  -2   3      -1.60153042          978.228     0.338
   6   3p1/2  1/2   1   3      -1.64939109         5157.402    -0.337
   6   3p3/2  3/2  -2   3      -1.60145336         2946.640     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.365
                                      (S)             0.368
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000182

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -391.99480009     -2023758.389    -0.991
   7   1s1/2  1/2  -1   2    -391.99479115      2023758.417     0.991
                                                      0.028    -0.000

   7   2s1/2 -1/2  -1   7     -42.93117870      -180173.847    -0.998
   7   2s1/2  1/2  -1   3     -42.93099623       180174.808     0.998
                                                      0.961    -0.000

   7   2p3/2 -3/2  -2   9     -35.53713151       -30282.010    -0.998
   7   2p3/2 -1/2  -2   3     -35.53708276       -10096.409    -0.332
   7   2p1/2 -1/2   1   5     -36.05744933       -53021.834     0.332
   7   2p3/2  1/2  -2   3     -35.53703402        10091.654     0.333
   7   2p1/2  1/2   1   3     -36.05749713        53026.424    -0.332
   7   2p3/2  3/2  -2   2     -35.53698528        30282.173     0.998
                                                     -0.002    -0.000

   7   3s1/2 -1/2  -1  11      -3.89734117       -25288.902    -1.000
   7   3s1/2  1/2  -1   3      -3.89685750        25288.667     1.000
                                                     -0.236     0.000

   7   3p3/2 -3/2  -2  14      -1.98309865        -3576.688    -1.000
   7   3p3/2 -1/2  -2   4      -1.98293896        -1200.156    -0.326
   7   3p1/2 -1/2   1   5      -2.04383156        -6275.505     0.326
   7   3p3/2  1/2  -2   3      -1.98278009         1184.463     0.340
   7   3p1/2  1/2   1   3      -2.04399078         6291.250    -0.340
   7   3p3/2  3/2  -2   3      -1.98262205         3576.633     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.749
                                      (S)             0.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000156

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.24831090     -2312239.105    -0.990
   8   1s1/2  1/2  -1   2    -430.24849622      2312236.303     0.990
                                                     -2.802     0.000

   8   2s1/2 -1/2  -1   7     -48.03236565      -209256.614    -0.998
   8   2s1/2  1/2  -1   3     -48.04687988       209176.975     0.998
                                                    -79.639     0.000

   8   2p3/2 -3/2  -2   9     -40.09481445       -35218.509    -0.998
   8   2p3/2 -1/2  -2   4     -40.09857692       -11564.685    -0.348
   8   2p1/2 -1/2   1   5     -40.73653556       -62093.012     0.347
   8   2p3/2  1/2  -2   3     -40.10238324        11919.218     0.317
   8   2p1/2  1/2   1   3     -40.73281180        61752.141    -0.316
   8   2p3/2  3/2  -2   3     -40.10623501        35205.051     0.998
                                                      0.203     0.000

   8   3s1/2 -1/2  -1  11      -4.43631535       -29883.042    -1.000
   8   3s1/2  1/2  -1   3      -4.47082760        29913.978     1.000
                                                     30.936    -0.000

   8   3p3/2 -3/2  -2  13      -2.33245107        -4268.479    -1.000
   8   3p3/2 -1/2  -2   4      -2.34087937        -1172.515    -0.634
   8   3p1/2 -1/2   1   5      -2.43420088        -7796.870     0.634
   8   3p3/2  1/2  -2   4      -2.35122310         2288.687    -0.113
   8   3p1/2  1/2   1   4      -2.42381180         6673.678     0.113
   8   3p3/2  3/2  -2   3      -2.36610640         4275.535     1.000
                                                      0.037    -0.000

  ---------------------------------------------------------
                                                    -51.264
                                      (S)           -51.504
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003728


 *******************************************************************************
                                <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       -0.0342536294
                  INT       -0.0342536294     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006666627
                  INT       -0.0006666627     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000089636
                  INT       -0.0000089636     RAT   1.0000000000
 IT   2  charge   DNS       -0.0359873985
                  INT       -0.0359873985     RAT   1.0000000000
 IT   2  spin     DNS       -0.0024491576
                  INT       -0.0024491576     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001665627
                  INT       -0.0001665627     RAT   1.0000000000
 IT   3  charge   DNS       -0.0206465846
                  INT       -0.0206465846     RAT   1.0000000000
 IT   3  spin     DNS       -0.0043239230
                  INT       -0.0043239230     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000461070
                  INT       -0.0000461070     RAT   1.0000000000
 IT   4  charge   DNS       -0.0060109292
                  INT       -0.0060109292     RAT   1.0000000000
 IT   4  spin     DNS       -0.0005030605
                  INT       -0.0005030605     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000581792
                  INT        0.0000581792     RAT   1.0000000000
 IT   5  charge   DNS       -0.0341715927
                  INT       -0.0341715927     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006194970
                  INT       -0.0006194970     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000155735
                  INT       -0.0000155735     RAT   1.0000000000
 IT   6  charge   DNS       -0.0403999815
                  INT       -0.0403999815     RAT   1.0000000000
 IT   6  spin     DNS       -0.0028443763
                  INT       -0.0028443763     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001433073
                  INT       -0.0001433073     RAT   1.0000000000
 IT   7  charge   DNS       -0.0272491633
                  INT       -0.0272491633     RAT   1.0000000000
 IT   7  spin     DNS       -0.0047044954
                  INT       -0.0047044954     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000525213
                  INT       -0.0000525213     RAT   1.0000000000
 IT   8  charge   DNS       -0.0117867796
                  INT       -0.0117867796     RAT   1.0000000000
 IT   8  spin     DNS        0.0006763388
                  INT        0.0006763388     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000573845
                  INT       -0.0000573845     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.3375018491
 <SCF>:     TOTDOSEF    28.0663990618  TOTDOSEFX   28.0663990618

 <CHRDNS>:  TOTNOS       9.3375018491  DQ           0.3375018491
 <CHRDNS>:  TOTDOS      28.0663990618  TOTDOSX     28.0663990618


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.33750185 els.
 E_F CORRECTION     -0.01202512
 NEW FERMI ENERGY    0.72292373


  33 E= 0.7229 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1724   1.0215    0.0045  -0.0023  -0.00000  0.00000    -6.15 s      0.03
  p    1.2488   1.5123   -0.0321  -0.0079   0.00131  0.00000     0.04 ns     0.00
  d    1.7589   0.3456   -0.0240   0.0029  -0.00693 -0.00010    -0.03 cor    0.03
  f    0.3466   0.0621   -0.0101   0.0009  -0.00167  0.00002   -0.01
 sum   3.5267   2.9415   -0.0618  -0.0064  -0.00728 -0.00008    -6.16 v+c   -6.13
 E_band         1.33977801 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7229 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1748   0.5704   -0.0008  -0.0021   0.00000  0.00000   -10.15 s      0.34
  p    1.8553   0.7320   -0.1539  -0.0006   0.00215 -0.00005    -0.06 ns    -0.00
  d   13.2503   2.5273   -0.4557  -0.0178   0.03846 -0.00131    -0.21 cor    0.34
  f    0.3742   0.0705   -0.0107   0.0009  -0.00171  0.00002   -0.01
 sum  15.6546   3.9001   -0.6212  -0.0195   0.03890 -0.00134   -10.43 v+c  -10.09
 E_band         2.26139329 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7229 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1721   0.6190   -0.0001  -0.0022   0.00000  0.00000   -10.87 s      0.72
  p    1.6974   0.8093   -0.1259  -0.0021   0.00195 -0.00004    -0.02 ns    -0.00
  d   15.6745   3.5259   -0.2580  -0.0377   0.04575 -0.00063    -0.06 cor    0.72
  f    0.3627   0.0676   -0.0105   0.0009  -0.00168  0.00002   -0.01
 sum  17.9066   5.0218   -0.3945  -0.0411   0.04601 -0.00064   -10.96 v+c  -10.24
 E_band         2.94267658 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7229 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1732   0.6566   -0.0006   0.0033  -0.00000 -0.00000    21.63 s    -51.30
  p    1.6380   0.8611   -0.1267   0.0065   0.00207 -0.00010    -0.18 ns     0.24
  d   16.7771   4.5649   -0.7787   0.3399   0.15091 -0.00408    -2.90 cor  -51.05
  f    0.3507   0.0649   -0.0089   0.0011  -0.00161  0.00003   -0.01
 sum  18.9391   6.1474   -0.9149   0.3509   0.15136 -0.00415    18.54 v+c  -32.52
 E_band         3.62535145 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7229 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1904   1.0174    0.0055  -0.0023  -0.00000  0.00000    -6.29 s      0.03
  p    1.2511   1.5075   -0.0308  -0.0079   0.00128  0.00000     0.04 ns     0.00
  d    1.8111   0.3513   -0.0403   0.0032  -0.00718 -0.00012    -0.03 cor    0.03
  f    0.3401   0.0626   -0.0122   0.0010  -0.00171  0.00002   -0.01
 sum   3.5927   2.9388   -0.0778  -0.0060  -0.00761 -0.00010    -6.30 v+c   -6.27
 E_band         1.33487558 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7229 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1846   0.5684   -0.0003  -0.0020   0.00000  0.00000    -9.91 s      0.37
  p    1.8000   0.7400   -0.1436  -0.0007   0.00197 -0.00005    -0.05 ns    -0.00
  d   12.6110   2.5227   -0.4105  -0.0201   0.03351 -0.00118    -0.18 cor    0.37
  f    0.3714   0.0709   -0.0130   0.0010  -0.00179  0.00002   -0.01
 sum  14.9670   3.9021   -0.5674  -0.0219   0.03369 -0.00121   -10.15 v+c   -9.79
 E_band         2.25171358 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7229 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1829   0.6167    0.0004  -0.0022  -0.00000  0.00000   -10.70 s      0.75
  p    1.6563   0.8161   -0.1181  -0.0021   0.00179 -0.00003    -0.01 ns    -0.00
  d   15.7318   3.5225   -0.1809  -0.0405   0.03901 -0.00057    -0.03 cor    0.75
  f    0.3594   0.0681   -0.0127   0.0010  -0.00175  0.00002   -0.01
 sum  17.9304   5.0233   -0.3113  -0.0438   0.03905 -0.00058   -10.76 v+c  -10.01
 E_band         2.93139377 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7229 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1850   0.6532    0.0000   0.0034  -0.00000 -0.00000    21.71 s    -51.50
  p    1.6059   0.8656   -0.1195   0.0065   0.00193 -0.00009    -0.17 ns     0.24
  d   17.6874   4.5400   -0.4467   0.3505   0.15757 -0.00464    -3.17 cor  -51.26
  f    0.3471   0.0653   -0.0111   0.0012  -0.00168  0.00002   -0.01
 sum  19.8254   6.1242   -0.5773   0.3616   0.15782 -0.00471    18.35 v+c  -32.91
 E_band         3.60204941 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.0664   9.0000             0.1433           -0.00320
 E_band         5.07221596 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.941528797640681     
 <SCF>:   QEL    21.900144750802173     
 <SCF>:   QEL    23.021808256728249     
 <SCF>:   QEL    24.147446180035534     
 <SCF>:   QEL    12.938819717605581     
 <SCF>:   QEL    21.902068152448820     
 <SCF>:   QEL    23.023310370004253     
 <SCF>:   QEL    24.124153172600085     

          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  12.94153  -0.05847   0.00000    1   0.00377  -0.00264
       2   721  22  21.90014  -0.09986  -0.00000    1   0.00377  -0.00264
       3   721  23  23.02181   0.02181  -0.00000    1   0.00377  -0.00264
       4   721  24  24.14745   0.14745  -0.00000    1   0.00377  -0.00264
       5   721  13  12.93882  -0.06118  -0.00000    2  -0.00377   0.00264
       6   721  22  21.90207  -0.09793  -0.00000    2  -0.00377   0.00264
       7   721  23  23.02331   0.02331   0.00000    2  -0.00377   0.00264
       8   721  24  24.12415   0.12415   0.00000    2  -0.00377   0.00264

     total energy       -3090.28646093

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.759143
 *******************************************************************************

     rms-error for type  1:  V =  9.9534D-01     B =  2.8288D-03
     rms-error for type  2:  V =  3.0789D-01     B =  4.2195D-03
     rms-error for type  3:  V =  2.6868D-01     B =  7.4407D-03
     rms-error for type  4:  V =  8.5559D-01     B =  3.6081D-02
     rms-error for type  5:  V =  1.0354D+00     B =  2.7093D-03
     rms-error for type  6:  V =  2.7757D-01     B =  4.8223D-03
     rms-error for type  7:  V =  3.0211D-01     B =  7.9288D-03
     rms-error for type  8:  V =  6.1692D-01     B =  3.4584D-02
     iter.   6     average:  V =  1.0354D+00     B =  3.6081D-02

     execution time for last iteration        10.301 sec


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


 *******************************************************************************
   6 ERR 0.104E+01 0.361E-01 EF  0.72292 -0.01203 D  28.066 M   0.1433  -0.0032
     ETOT      -3090.28646093    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  =  -1.622

          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    -109.332474     2     2    core     -
          Al     1  13   2  s  1/2      -6.682167     2     4    core     -
          Al     1  13   2  p  1/2      -3.927048
          Al     1  13   2  p  3/2      -3.894718     6    10    core     -

          Ti     2  22   1  s  1/2    -355.612341     2     2    core     -
          Ti     2  22   2  s  1/2     -38.108114     2     4    core     -
          Ti     2  22   2  p  1/2     -31.665634
          Ti     2  22   2  p  3/2     -31.242536     6    10    core     -
          Ti     2  22   3  s  1/2      -3.351745     2    12    core     -
          Ti     2  22   3  p  1/2      -1.669502
          Ti     2  22   3  p  3/2      -1.621565     6    18    core     -

          V      3  23   1  s  1/2    -392.028758     2     2    core     -
          V      3  23   2  s  1/2     -42.965373     2     4    core     -
          V      3  23   2  p  1/2     -36.091926
          V      3  23   2  p  3/2     -35.571491     6    10    core     -
          V      3  23   3  s  1/2      -3.916322     2    12    core     -
          V      3  23   3  p  1/2      -2.061760
          V      3  23   3  p  3/2      -2.000512     6    18    core     -

          Cr     4  24   1  s  1/2    -430.265055     2     2    core     -
          Cr     4  24   2  s  1/2     -48.064707     2     4    core     -
          Cr     4  24   2  p  1/2     -40.758834
          Cr     4  24   2  p  3/2     -40.124791     6    10    core     -
          Cr     4  24   3  s  1/2      -4.471508     2    12    core     -
          Cr     4  24   3  p  1/2      -2.442450
          Cr     4  24   3  p  3/2      -2.365759     6    18    core     -

          Al     5  13   1  s  1/2    -109.334596     2     2    core     -
          Al     5  13   2  s  1/2      -6.683174     2     4    core     -
          Al     5  13   2  p  1/2      -3.928103
          Al     5  13   2  p  3/2      -3.895768     6    10    core     -

          Ti     6  22   1  s  1/2    -355.617160     2     2    core     -
          Ti     6  22   2  s  1/2     -38.113024     2     4    core     -
          Ti     6  22   2  p  1/2     -31.670553
          Ti     6  22   2  p  3/2     -31.247453     6    10    core     -
          Ti     6  22   3  s  1/2      -3.354665     2    12    core     -
          Ti     6  22   3  p  1/2      -1.672089
          Ti     6  22   3  p  3/2      -1.624117     6    18    core     -

          V      7  23   1  s  1/2    -392.033879     2     2    core     -
          V      7  23   2  s  1/2     -42.970543     2     4    core     -
          V      7  23   2  p  1/2     -36.097109
          V      7  23   2  p  3/2     -35.576672     6    10    core     -
          V      7  23   3  s  1/2      -3.919670     2    12    core     -
          V      7  23   3  p  1/2      -2.064833
          V      7  23   3  p  3/2      -2.003550     6    18    core     -

          Cr     8  24   1  s  1/2    -430.270240     2     2    core     -
          Cr     8  24   2  s  1/2     -48.069806     2     4    core     -
          Cr     8  24   2  p  1/2     -40.763960
          Cr     8  24   2  p  3/2     -40.129915     6    10    core     -
          Cr     8  24   3  s  1/2      -4.475018     2    12    core     -
          Cr     8  24   3  p  1/2      -2.445748
          Cr     8  24   3  p  3/2      -2.369024     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    -109.33249244      -345271.586    -0.997
   1   1s1/2  1/2  -1   2    -109.33245467       345271.643     0.997
                                                      0.057    -0.000

   1   2s1/2 -1/2  -1  12      -6.68218942       -23337.083    -1.000
   1   2s1/2  1/2  -1   3      -6.68214448        23337.074     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.89474478        -3544.328    -1.000
   1   2p3/2 -1/2  -2   4      -3.89472678        -1183.096    -0.332
   1   2p1/2 -1/2   1   5      -3.92703919        -6004.404     0.331
   1   2p3/2  1/2  -2   3      -3.89470881         1179.799     0.335
   1   2p1/2  1/2   1   3      -3.92705716         6007.696    -0.334
   1   2p3/2  3/2  -2   3      -3.89469085         3544.334     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.048
                                      (S)             0.048
  *********************************************************


          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    -355.61234540     -1761372.843    -0.992
   2   1s1/2  1/2  -1   2    -355.61233703      1761372.838     0.992
                                                     -0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.10817334      -154146.960    -0.999
   2   2s1/2  1/2  -1   3     -38.10805501       154147.563     0.999
                                                      0.602    -0.000

   2   2p3/2 -3/2  -2  10     -31.24258354       -25851.561    -0.998
   2   2p3/2 -1/2  -2   3     -31.24255164        -8618.837    -0.333
   2   2p1/2 -1/2   1   5     -31.66561852       -45075.543     0.332
   2   2p3/2  1/2  -2   3     -31.24251975         8615.572     0.333
   2   2p1/2  1/2   1   3     -31.66564984        45078.704    -0.332
   2   2p3/2  3/2  -2   2     -31.24248786        25851.663     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.35191845       -21177.430    -1.000
   2   3s1/2  1/2  -1   3      -3.35157218        21177.373     1.000
                                                     -0.057     0.000

   2   3p3/2 -3/2  -2  14      -1.62173699        -2956.014    -1.000
   2   3p3/2 -1/2  -2   4      -1.62162176         -991.353    -0.327
   2   3p1/2 -1/2   1   5      -1.66944480        -5163.433     0.327
   2   3p3/2  1/2  -2   3      -1.62150708          979.442     0.340
   2   3p1/2  1/2   1   3      -1.66955959         5175.357    -0.339
   2   3p3/2  3/2  -2   3      -1.62139295         2955.998     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.536
                                      (S)             0.541
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000270

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02876497     -2023756.219    -0.991
   3   1s1/2  1/2  -1   2    -392.02875086      2023756.263     0.991
                                                      0.045    -0.000

   3   2s1/2 -1/2  -1   7     -42.96551521      -180182.880    -0.998
   3   2s1/2  1/2  -1   3     -42.96523038       180184.378     0.998
                                                      1.497    -0.000

   3   2p3/2 -3/2  -2   9     -35.57160556       -30283.164    -0.998
   3   2p3/2 -1/2  -2   3     -35.57152944       -10098.144    -0.332
   3   2p1/2 -1/2   1   5     -36.09188872       -53022.530     0.331
   3   2p3/2  1/2  -2   3     -35.57145333        10090.721     0.333
   3   2p1/2  1/2   1   3     -36.09196335        53029.697    -0.332
   3   2p3/2  3/2  -2   3     -35.57137725        30283.417     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.91669833       -25341.348    -1.000
   3   3s1/2  1/2  -1   3      -3.91594566        25340.973     1.000
                                                     -0.375     0.000

   3   3p3/2 -3/2  -2  14      -2.00088332        -3588.218    -1.000
   3   3p3/2 -1/2  -2   4      -2.00063410        -1208.484    -0.322
   3   3p1/2 -1/2   1   5      -2.06163851        -6290.811     0.322
   3   3p3/2  1/2  -2   3      -2.00038689         1184.064     0.344
   3   3p1/2  1/2   1   3      -2.06188626         6315.314    -0.344
   3   3p3/2  3/2  -2   3      -2.00014167         3588.133     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:  0.00000243

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.26497805     -2312224.681    -0.990
   4   1s1/2  1/2  -1   2    -430.26513187      2312222.082     0.990
                                                     -2.599     0.000

   4   2s1/2 -1/2  -1   7     -48.05780705      -209245.329    -0.998
   4   2s1/2  1/2  -1   3     -48.07160798       209169.372     0.998
                                                    -75.957     0.000

   4   2p3/2 -3/2  -2   9     -40.11936700       -35215.270    -0.998
   4   2p3/2 -1/2  -2   4     -40.12294354       -11572.114    -0.348
   4   2p1/2 -1/2   1   5     -40.76064323       -62079.722     0.346
   4   2p3/2  1/2  -2   3     -40.12655969        11908.925     0.318
   4   2p1/2  1/2   1   3     -40.75710584        61755.939    -0.316
   4   2p3/2  3/2  -2   3     -40.13021682        35202.436     0.998
                                                      0.194     0.000

   4   3s1/2 -1/2  -1  11      -4.45509984       -29930.565    -1.000
   4   3s1/2  1/2  -1   3      -4.48791622        29960.357     1.000
                                                     29.792    -0.000

   4   3p3/2 -3/2  -2  13      -2.34976250        -4279.319    -1.000
   4   3p3/2 -1/2  -2   4      -2.35788869        -1178.142    -0.623
   4   3p1/2 -1/2   1   5      -2.45034483        -7813.004     0.623
   4   3p3/2  1/2  -2   4      -2.36779852         2235.641    -0.089
   4   3p1/2  1/2   1   4      -2.44039147         6748.760     0.090
   4   3p3/2  3/2  -2   3      -2.38175842         4286.097     1.000
                                                      0.033    -0.000

  ---------------------------------------------------------
                                                    -48.537
                                      (S)           -48.764
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003537

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.33461486      -345272.186    -0.997
   5   1s1/2  1/2  -1   2    -109.33457744       345272.241     0.997
                                                      0.055    -0.000

   5   2s1/2 -1/2  -1  12      -6.68319586       -23339.315    -1.000
   5   2s1/2  1/2  -1   3      -6.68315147        23339.305     1.000
                                                     -0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.89579414        -3544.856    -1.000
   5   2p3/2 -1/2  -2   4      -3.89577638        -1183.250    -0.332
   5   2p1/2 -1/2   1   5      -3.92809422        -6005.312     0.332
   5   2p3/2  1/2  -2   3      -3.89575865         1179.997     0.335
   5   2p1/2  1/2   1   3      -3.92811195         6008.559    -0.334
   5   2p3/2  3/2  -2   3      -3.89574093         3544.862     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.045
  *********************************************************


          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    -355.61716444     -1761372.566    -0.992
   6   1s1/2  1/2  -1   2    -355.61715592      1761372.565     0.992
                                                     -0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.11308727      -154147.722    -0.999
   6   2s1/2  1/2  -1   3     -38.11295976       154148.374     0.999
                                                      0.652    -0.000

   6   2p3/2 -3/2  -2  10     -31.24750437       -25851.651    -0.998
   6   2p3/2 -1/2  -2   3     -31.24747001        -8618.994    -0.333
   6   2p1/2 -1/2   1   5     -31.67053589       -45075.575     0.332
   6   2p3/2  1/2  -2   3     -31.24743567         8615.478     0.333
   6   2p1/2  1/2   1   3     -31.67056962        45078.979    -0.332
   6   2p3/2  3/2  -2   2     -31.24740133        25851.762     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.35485190       -21185.747    -1.000
   6   3s1/2  1/2  -1   3      -3.35447712        21185.691     1.000
                                                     -0.056     0.000

   6   3p3/2 -3/2  -2  14      -1.62430358        -2957.866    -1.000
   6   3p3/2 -1/2  -2   4      -1.62417875         -992.474    -0.326
   6   3p1/2 -1/2   1   5      -1.67202766        -5166.100     0.326
   6   3p3/2  1/2  -2   3      -1.62405457          979.577     0.340
   6   3p1/2  1/2   1   3      -1.67215196         5179.010    -0.340
   6   3p3/2  3/2  -2   3      -1.62393103         2957.850     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.590
                                      (S)             0.595
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000288

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.03388614     -2023756.000    -0.991
   7   1s1/2  1/2  -1   2    -392.03387204      2023756.047     0.991
                                                      0.048    -0.000

   7   2s1/2 -1/2  -1   7     -42.97069225      -180183.644    -0.998
   7   2s1/2  1/2  -1   3     -42.97039334       180185.219     0.998
                                                      1.575    -0.000

   7   2p3/2 -3/2  -2   9     -35.57679205       -30283.258    -0.998
   7   2p3/2 -1/2  -2   3     -35.57671223       -10098.358    -0.332
   7   2p1/2 -1/2   1   5     -36.09706950       -53022.523     0.331
   7   2p3/2  1/2  -2   3     -35.57663243        10090.574     0.333
   7   2p1/2  1/2   1   3     -36.09714775        53030.037    -0.332
   7   2p3/2  3/2  -2   3     -35.57655266        30283.524     0.998
                                                     -0.003    -0.000

   7   3s1/2 -1/2  -1  10      -3.92006551       -25349.562    -1.000
   7   3s1/2  1/2  -1   3      -3.91927520        25349.169     1.000
                                                     -0.393     0.000

   7   3p3/2 -3/2  -2  14      -2.00393917        -3590.096    -1.000
   7   3p3/2 -1/2  -2   4      -2.00367741        -1209.740    -0.322
   7   3p1/2 -1/2   1   5      -2.06470538        -6293.390     0.322
   7   3p3/2  1/2  -2   3      -2.00341788         1184.103     0.344
   7   3p1/2  1/2   1   3      -2.06496550         6319.114    -0.344
   7   3p3/2  3/2  -2   3      -2.00316052         3590.006     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.223
                                      (S)             1.230
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000247

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.27016265     -2312224.685    -0.990
   8   1s1/2  1/2  -1   2    -430.27031756      2312222.069     0.990
                                                     -2.616     0.000

   8   2s1/2 -1/2  -1   7     -48.06286003      -209246.535    -0.998
   8   2s1/2  1/2  -1   3     -48.07675339       209170.070     0.998
                                                    -76.465     0.000

   8   2p3/2 -3/2  -2   9     -40.12445432       -35215.457    -0.998
   8   2p3/2 -1/2  -2   4     -40.12805453       -11571.092    -0.348
   8   2p1/2 -1/2   1   5     -40.76578190       -62080.993     0.347
   8   2p3/2  1/2  -2   3     -40.13169489        11910.157     0.317
   8   2p1/2  1/2   1   3     -40.76222083        61755.042    -0.316
   8   2p3/2  3/2  -2   3     -40.13537678        35202.538     0.998
                                                      0.195     0.000

   8   3s1/2 -1/2  -1  11      -4.45850026       -29937.873    -1.000
   8   3s1/2  1/2  -1   3      -4.49153693        29967.843     1.000
                                                     29.970    -0.000

   8   3p3/2 -3/2  -2  13      -2.35291789        -4281.018    -1.000
   8   3p3/2 -1/2  -2   4      -2.36108574        -1178.261    -0.624
   8   3p1/2 -1/2   1   5      -2.45370863        -7816.418     0.624
   8   3p3/2  1/2  -2   4      -2.37105395         2243.318    -0.092
   8   3p1/2  1/2   1   4      -2.44369666         6744.578     0.092
   8   3p3/2  3/2  -2   3      -2.38513068         4287.833     1.000
                                                      0.031    -0.000

  ---------------------------------------------------------
                                                    -48.884
                                      (S)           -49.111
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003459


 *******************************************************************************
                                <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       -0.0334095670
                  INT       -0.0334095670     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006134636
                  INT       -0.0006134636     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000091845
                  INT       -0.0000091845     RAT   1.0000000000
 IT   2  charge   DNS       -0.0348870224
                  INT       -0.0348870224     RAT   1.0000000000
 IT   2  spin     DNS       -0.0024429643
                  INT       -0.0024429643     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001623933
                  INT       -0.0001623933     RAT   1.0000000000
 IT   3  charge   DNS       -0.0195351635
                  INT       -0.0195351635     RAT   1.0000000000
 IT   3  spin     DNS       -0.0043033086
                  INT       -0.0043033086     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000397738
                  INT       -0.0000397738     RAT   1.0000000000
 IT   4  charge   DNS       -0.0048319659
                  INT       -0.0048319659     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002570386
                  INT       -0.0002570386     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000628587
                  INT        0.0000628587     RAT   1.0000000000
 IT   5  charge   DNS       -0.0333828408
                  INT       -0.0333828408     RAT   1.0000000000
 IT   5  spin     DNS       -0.0005769448
                  INT       -0.0005769448     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000149132
                  INT       -0.0000149132     RAT   1.0000000000
 IT   6  charge   DNS       -0.0392826985
                  INT       -0.0392826985     RAT   1.0000000000
 IT   6  spin     DNS       -0.0026967273
                  INT       -0.0026967273     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001492378
                  INT       -0.0001492378     RAT   1.0000000000
 IT   7  charge   DNS       -0.0256326817
                  INT       -0.0256326817     RAT   1.0000000000
 IT   7  spin     DNS       -0.0045739143
                  INT       -0.0045739143     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000516752
                  INT       -0.0000516752     RAT   1.0000000000
 IT   8  charge   DNS       -0.0092221114
                  INT       -0.0092221114     RAT   1.0000000000
 IT   8  spin     DNS        0.0008332650
                  INT        0.0008332650     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000267277
                  INT       -0.0000267277     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.3420167935
 <SCF>:     TOTDOSEF    29.0850986722  TOTDOSEFX   29.0850986722

 <CHRDNS>:  TOTNOS       9.3420167935  DQ           0.3420167935
 <CHRDNS>:  TOTDOS      29.0850986722  TOTDOSX     29.0850986722


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.34201679 els.
 E_F CORRECTION     -0.01175918
 NEW FERMI ENERGY    0.71116455


  33 E= 0.7112 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1757   1.0250    0.0039  -0.0022  -0.00000  0.00000    -5.87 s      0.05
  p    1.3365   1.5062   -0.0404  -0.0075   0.00136  0.00000     0.04 ns     0.00
  d    1.7645   0.3386   -0.0243   0.0028  -0.00722 -0.00010    -0.03 cor    0.05
  f    0.3512   0.0611   -0.0107   0.0009  -0.00173  0.00002   -0.01
 sum   3.6278   2.9309   -0.0715  -0.0060  -0.00759 -0.00007    -5.87 v+c   -5.82
 E_band         1.30652051 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7112 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1829   0.5675   -0.0014  -0.0020   0.00000  0.00000    -9.75 s      0.54
  p    2.0320   0.7153   -0.1686  -0.0000   0.00235 -0.00006    -0.07 ns    -0.00
  d   13.5637   2.5684   -0.4499  -0.0196   0.04149 -0.00127    -0.21 cor    0.54
  f    0.3785   0.0690   -0.0115   0.0009  -0.00177  0.00002   -0.01
 sum  16.1571   3.9203   -0.6314  -0.0207   0.04207 -0.00131   -10.04 v+c   -9.50
 E_band         2.23798659 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7112 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1806   0.6127   -0.0007  -0.0021   0.00000  0.00000   -10.59 s      1.17
  p    1.8751   0.7861   -0.1430  -0.0014   0.00217 -0.00004    -0.03 ns    -0.01
  d   16.0882   3.5591   -0.2384  -0.0407   0.04726 -0.00055    -0.03 cor    1.16
  f    0.3654   0.0660   -0.0112   0.0009  -0.00173  0.00002   -0.01
 sum  18.5093   5.0239   -0.3933  -0.0434   0.04770 -0.00057   -10.66 v+c   -9.50
 E_band         2.90101629 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7112 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1823   0.6470   -0.0013   0.0031   0.00000 -0.00000    20.27 s    -48.76
  p    1.8219   0.8310   -0.1465   0.0067   0.00235 -0.00010    -0.18 ns     0.23
  d   17.3651   4.5637   -0.7811   0.3352   0.16052 -0.00415    -2.94 cor  -48.54
  f    0.3524   0.0631   -0.0096   0.0011  -0.00166  0.00003   -0.01
 sum  19.7217   6.1048   -0.9386   0.3460   0.16121 -0.00422    17.13 v+c  -31.40
 E_band         3.55112629 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7112 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1937   1.0220    0.0047  -0.0022  -0.00000  0.00000    -5.98 s      0.05
  p    1.3350   1.5038   -0.0394  -0.0074   0.00132  0.00000     0.03 ns     0.00
  d    1.8168   0.3442   -0.0389   0.0030  -0.00755 -0.00011    -0.03 cor    0.05
  f    0.3448   0.0614   -0.0122   0.0009  -0.00177  0.00002   -0.01
 sum   3.6903   2.9314   -0.0858  -0.0057  -0.00799 -0.00009    -5.99 v+c   -5.95
 E_band         1.30246705 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7112 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1928   0.5654   -0.0010  -0.0019   0.00000  0.00000    -9.49 s      0.59
  p    1.9688   0.7233   -0.1587  -0.0001   0.00215 -0.00005    -0.06 ns    -0.00
  d   13.0278   2.5624   -0.4113  -0.0209   0.03628 -0.00119    -0.19 cor    0.59
  f    0.3755   0.0692   -0.0132   0.0009  -0.00184  0.00002   -0.01
 sum  15.5649   3.9202   -0.5841  -0.0220   0.03659 -0.00122    -9.74 v+c   -9.15
 E_band         2.22776496 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7112 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1915   0.6104   -0.0003  -0.0021   0.00000  0.00000   -10.39 s      1.23
  p    1.8260   0.7929   -0.1352  -0.0015   0.00199 -0.00004    -0.02 ns    -0.01
  d   16.2393   3.5587   -0.1867  -0.0425   0.04168 -0.00054    -0.02 cor    1.22
  f    0.3620   0.0662   -0.0128   0.0009  -0.00179  0.00002   -0.01
 sum  18.6188   5.0282   -0.3350  -0.0452   0.04189 -0.00055   -10.44 v+c   -9.22
 E_band         2.89251574 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7112 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1940   0.6445   -0.0008   0.0032  -0.00000 -0.00000    20.55 s    -49.11
  p    1.7791   0.8371   -0.1388   0.0067   0.00217 -0.00010    -0.18 ns     0.23
  d   18.1937   4.5955   -0.5125   0.3477   0.16864 -0.00439    -3.09 cor  -48.88
  f    0.3489   0.0634   -0.0112   0.0011  -0.00171  0.00002   -0.01
 sum  20.5157   6.1406   -0.6633   0.3587   0.16910 -0.00446    17.27 v+c  -31.62
 E_band         3.56243766 [Ry]
 -------------------------------------------------------------------------------
 TOT  29.0851   9.0000             0.1403           -0.00312
 E_band         4.99525684 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.930891823281549     
 <SCF>:   QEL    21.920262099852106     
 <SCF>:   QEL    23.023928189423579     
 <SCF>:   QEL    24.104788675015872     
 <SCF>:   QEL    12.931412192421952     
 <SCF>:   QEL    21.920233483351709     
 <SCF>:   QEL    23.028232417209285     
 <SCF>:   QEL    24.140592552849309     

          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  12.93089  -0.06911  -0.00000    1  -0.00483   0.00338
       2   721  22  21.92026  -0.07974  -0.00000    1  -0.00483   0.00338
       3   721  23  23.02393   0.02393  -0.00000    1  -0.00483   0.00338
       4   721  24  24.10479   0.10479   0.00000    1  -0.00483   0.00338
       5   721  13  12.93141  -0.06859   0.00000    2   0.00483  -0.00338
       6   721  22  21.92023  -0.07977  -0.00000    2   0.00483  -0.00338
       7   721  23  23.02823   0.02823   0.00000    2   0.00483  -0.00338
       8   721  24  24.14059   0.14059   0.00000    2   0.00483  -0.00338

     total energy       -3090.29504128

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.755329
 *******************************************************************************

     rms-error for type  1:  V =  9.2084D-01     B =  2.1916D-03
     rms-error for type  2:  V =  1.5969D-01     B =  3.6803D-03
     rms-error for type  3:  V =  3.2222D-01     B =  6.4534D-03
     rms-error for type  4:  V =  3.9283D-01     B =  3.1212D-02
     rms-error for type  5:  V =  1.0903D+00     B =  2.0900D-03
     rms-error for type  6:  V =  9.6933D-02     B =  3.8743D-03
     rms-error for type  7:  V =  2.2314D-01     B =  6.6464D-03
     rms-error for type  8:  V =  6.5647D-01     B =  3.0259D-02
     iter.   7     average:  V =  1.0903D+00     B =  3.1212D-02

     execution time for last iteration        11.047 sec


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


 *******************************************************************************
   7 ERR 0.109E+01 0.312E-01 EF  0.71116 -0.01176 D  29.085 M   0.1403  -0.0031
     ETOT      -3090.29504128    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  =  -1.627

          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    -109.344712     2     2    core     -
          Al     1  13   2  s  1/2      -6.694181     2     4    core     -
          Al     1  13   2  p  1/2      -3.938986
          Al     1  13   2  p  3/2      -3.906650     6    10    core     -

          Ti     2  22   1  s  1/2    -355.621058     2     2    core     -
          Ti     2  22   2  s  1/2     -38.117585     2     4    core     -
          Ti     2  22   2  p  1/2     -31.675062
          Ti     2  22   2  p  3/2     -31.251964     6    10    core     -
          Ti     2  22   3  s  1/2      -3.357385     2    12    core     -
          Ti     2  22   3  p  1/2      -1.674659
          Ti     2  22   3  p  3/2      -1.626668     6    18    core     -

          V      3  23   1  s  1/2    -392.037588     2     2    core     -
          V      3  23   2  s  1/2     -42.975250     2     4    core     -
          V      3  23   2  p  1/2     -36.101736
          V      3  23   2  p  3/2     -35.581303     6    10    core     -
          V      3  23   3  s  1/2      -3.921883     2    12    core     -
          V      3  23   3  p  1/2      -2.066838
          V      3  23   3  p  3/2      -2.005524     6    18    core     -

          Cr     4  24   1  s  1/2    -430.267454     2     2    core     -
          Cr     4  24   2  s  1/2     -48.071533     2     4    core     -
          Cr     4  24   2  p  1/2     -40.765145
          Cr     4  24   2  p  3/2     -40.131140     6    10    core     -
          Cr     4  24   3  s  1/2      -4.477761     2    12    core     -
          Cr     4  24   3  p  1/2      -2.448272
          Cr     4  24   3  p  3/2      -2.371523     6    18    core     -

          Al     5  13   1  s  1/2    -109.347875     2     2    core     -
          Al     5  13   2  s  1/2      -6.696212     2     4    core     -
          Al     5  13   2  p  1/2      -3.941065
          Al     5  13   2  p  3/2      -3.908724     6    10    core     -

          Ti     6  22   1  s  1/2    -355.626668     2     2    core     -
          Ti     6  22   2  s  1/2     -38.123332     2     4    core     -
          Ti     6  22   2  p  1/2     -31.680811
          Ti     6  22   2  p  3/2     -31.257712     6    10    core     -
          Ti     6  22   3  s  1/2      -3.361205     2    12    core     -
          Ti     6  22   3  p  1/2      -1.678145
          Ti     6  22   3  p  3/2      -1.630119     6    18    core     -

          V      7  23   1  s  1/2    -392.042743     2     2    core     -
          V      7  23   2  s  1/2     -42.980510     2     4    core     -
          V      7  23   2  p  1/2     -36.106998
          V      7  23   2  p  3/2     -35.586565     6    10    core     -
          V      7  23   3  s  1/2      -3.925555     2    12    core     -
          V      7  23   3  p  1/2      -2.070251
          V      7  23   3  p  3/2      -2.008904     6    18    core     -

          Cr     8  24   1  s  1/2    -430.267675     2     2    core     -
          Cr     8  24   2  s  1/2     -48.071839     2     4    core     -
          Cr     8  24   2  p  1/2     -40.765439
          Cr     8  24   2  p  3/2     -40.131436     6    10    core     -
          Cr     8  24   3  s  1/2      -4.477712     2    12    core     -
          Cr     8  24   3  p  1/2      -2.448116
          Cr     8  24   3  p  3/2      -2.371353     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    -109.34473351      -345272.304    -0.997
   1   1s1/2  1/2  -1   2    -109.34469015       345272.370     0.997
                                                      0.066    -0.000

   1   2s1/2 -1/2  -1  12      -6.69420692       -23339.703    -1.000
   1   2s1/2  1/2  -1   3      -6.69415532        23339.693     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.90668144        -3544.901    -1.000
   1   2p3/2 -1/2  -2   4      -3.90666076        -1183.534    -0.331
   1   2p1/2 -1/2   1   5      -3.93897581        -6005.112     0.331
   1   2p3/2  1/2  -2   3      -3.90664010         1179.746     0.335
   1   2p1/2  1/2   1   3      -3.93899646         6008.894    -0.335
   1   2p3/2  3/2  -2   3      -3.90661948         3544.908     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.056
                                      (S)             0.056
  *********************************************************


          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    -355.62106247     -1761371.596    -0.992
   2   1s1/2  1/2  -1   2    -355.62105322      1761371.589     0.992
                                                     -0.006    -0.000

   2   2s1/2 -1/2  -1   8     -38.11765562      -154148.062    -0.999
   2   2s1/2  1/2  -1   3     -38.11751476       154148.782     0.999
                                                      0.721    -0.000

   2   2p3/2 -3/2  -2  10     -31.25202094       -25851.572    -0.998
   2   2p3/2 -1/2  -2   3     -31.25198305        -8619.151    -0.333
   2   2p1/2 -1/2   1   5     -31.67504358       -45075.260     0.332
   2   2p3/2  1/2  -2   3     -31.25194517         8615.273     0.333
   2   2p1/2  1/2   1   3     -31.67508078        45079.013    -0.332
   2   2p3/2  3/2  -2   2     -31.25190730        25851.696     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.35759093       -21191.747    -1.000
   2   3s1/2  1/2  -1   3      -3.35717864        21191.680     1.000
                                                     -0.067     0.000

   2   3p3/2 -3/2  -2  14      -1.62687328        -2959.220    -1.000
   2   3p3/2 -1/2  -2   4      -1.62673596         -993.582    -0.326
   2   3p1/2 -1/2   1   5      -1.67459141        -5167.762     0.325
   2   3p3/2  1/2  -2   3      -1.62659943          979.401     0.341
   2   3p1/2  1/2   1   3      -1.67472808         5181.958    -0.341
   2   3p3/2  3/2  -2   3      -1.62646367         2959.201     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.642
                                      (S)             0.647
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000318

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03759595     -2023754.415    -0.991
   3   1s1/2  1/2  -1   2    -392.03758002      2023754.467     0.991
                                                      0.052    -0.000

   3   2s1/2 -1/2  -1   7     -42.97542093      -180183.846    -0.998
   3   2s1/2  1/2  -1   3     -42.97507903       180185.648     0.998
                                                      1.802    -0.000

   3   2p3/2 -3/2  -2   9     -35.58144025       -30283.085    -0.998
   3   2p3/2 -1/2  -2   3     -35.58134898       -10098.866    -0.332
   3   2p1/2 -1/2   1   5     -36.10169122       -53021.693     0.331
   3   2p3/2  1/2  -2   3     -35.58125774        10089.966     0.333
   3   2p1/2  1/2   1   3     -36.10178069        53030.284    -0.332
   3   2p3/2  3/2  -2   3     -35.58116654        30283.390     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92233381       -25358.569    -1.000
   3   3s1/2  1/2  -1   3      -3.92143213        25358.112     1.000
                                                     -0.457     0.000

   3   3p3/2 -3/2  -2  14      -2.00596763        -3592.043    -1.000
   3   3p3/2 -1/2  -2   4      -2.00566870        -1212.261    -0.320
   3   3p1/2 -1/2   1   5      -2.06669232        -6294.852     0.320
   3   3p3/2  1/2  -2   3      -2.00537267         1183.017     0.346
   3   3p1/2  1/2   1   3      -2.06698902         6324.196    -0.346
   3   3p3/2  3/2  -2   3      -2.00507947         3591.939     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.389
                                      (S)             1.397
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000286

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.26738422     -2312217.784    -0.990
   4   1s1/2  1/2  -1   2    -430.26752477      2312215.270     0.990
                                                     -2.514     0.000

   4   2s1/2 -1/2  -1   7     -48.06478586      -209237.380    -0.998
   4   2s1/2  1/2  -1   3     -48.07828170       209163.005     0.998
                                                    -74.375     0.000

   4   2p3/2 -3/2  -2   9     -40.12583792       -35213.297    -0.998
   4   2p3/2 -1/2  -2   4     -40.12933492       -11575.101    -0.347
   4   2p1/2 -1/2   1   5     -40.76691272       -62073.024     0.346
   4   2p3/2  1/2  -2   3     -40.13286979        11904.337     0.318
   4   2p1/2  1/2   1   3     -40.76345497        61756.543    -0.317
   4   2p3/2  3/2  -2   3     -40.13644380        35200.732     0.998
                                                      0.190     0.000

   4   3s1/2 -1/2  -1  11      -4.46172318       -29944.217    -1.000
   4   3s1/2  1/2  -1   3      -4.49379950        29973.566     1.000
                                                     29.350    -0.000

   4   3p3/2 -3/2  -2  13      -2.35588913        -4282.578    -1.000
   4   3p3/2 -1/2  -2   4      -2.36387931        -1180.420    -0.618
   4   3p1/2 -1/2   1   5      -2.45593851        -7817.192     0.618
   4   3p3/2  1/2  -2   4      -2.37359548         2212.346    -0.079
   4   3p1/2  1/2   1   4      -2.44617953         6778.628     0.079
   4   3p3/2  3/2  -2   3      -2.38715906         4289.247     1.000
                                                      0.030    -0.000

  ---------------------------------------------------------
                                                    -47.319
                                      (S)           -47.539
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003424

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.34789609      -345272.917    -0.997
   5   1s1/2  1/2  -1   2    -109.34785308       345272.980     0.997
                                                      0.063    -0.000

   5   2s1/2 -1/2  -1  12      -6.69623730       -23341.974    -1.000
   5   2s1/2  1/2  -1   3      -6.69618632        23341.964     1.000
                                                     -0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.90875464        -3545.438    -1.000
   5   2p3/2 -1/2  -2   4      -3.90873423        -1183.688    -0.332
   5   2p1/2 -1/2   1   5      -3.94105484        -6006.039     0.331
   5   2p3/2  1/2  -2   3      -3.90871385         1179.949     0.335
   5   2p1/2  1/2   1   3      -3.94107522         6009.772    -0.335
   5   2p3/2  3/2  -2   3      -3.90869349         3545.445     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:  0.00000002

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.62667224     -1761371.281    -0.992
   6   1s1/2  1/2  -1   2    -355.62666281      1761371.279     0.992
                                                     -0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.12340761      -154148.704    -0.999
   6   2s1/2  1/2  -1   3     -38.12325621       154149.482     0.999
                                                      0.777    -0.000

   6   2p3/2 -3/2  -2  10     -31.25777281       -25851.637    -0.998
   6   2p3/2 -1/2  -2   3     -31.25773210        -8619.319    -0.333
   6   2p1/2 -1/2   1   5     -31.68079083       -45075.232     0.332
   6   2p3/2  1/2  -2   3     -31.25769140         8615.152     0.333
   6   2p1/2  1/2   1   3     -31.68083079        45079.265    -0.332
   6   2p3/2  3/2  -2   2     -31.25765071        25851.770     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.36142723       -21200.003    -1.000
   6   3s1/2  1/2  -1   3      -3.36098252        21199.936     1.000
                                                     -0.067     0.000

   6   3p3/2 -3/2  -2  14      -1.63033973        -2961.077    -1.000
   6   3p3/2 -1/2  -2   4      -1.63019149         -994.775    -0.325
   6   3p1/2 -1/2   1   5      -1.67807173        -5170.364     0.325
   6   3p3/2  1/2  -2   3      -1.63004417          979.475     0.341
   6   3p1/2  1/2   1   3      -1.67821920         5185.679    -0.341
   6   3p3/2  3/2  -2   3      -1.62989775         2961.058     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.702
                                      (S)             0.708
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000337

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04275144     -2023754.165    -0.991
   7   1s1/2  1/2  -1   2    -392.04273549      2023754.221     0.991
                                                      0.056    -0.000

   7   2s1/2 -1/2  -1   7     -42.98068907      -180184.368    -0.998
   7   2s1/2  1/2  -1   3     -42.98033034       180186.262     0.998
                                                      1.895    -0.000

   7   2p3/2 -3/2  -2   9     -35.58670831       -30283.136    -0.998
   7   2p3/2 -1/2  -2   3     -35.58661262       -10099.101    -0.332
   7   2p1/2 -1/2   1   5     -36.10695135       -53021.578     0.331
   7   2p3/2  1/2  -2   3     -35.58651696        10089.770     0.333
   7   2p1/2  1/2   1   3     -36.10704514        53030.584    -0.332
   7   2p3/2  3/2  -2   3     -35.58642133        30283.456     0.998
                                                     -0.004    -0.000

   7   3s1/2 -1/2  -1  10      -3.92602836       -25366.077    -1.000
   7   3s1/2  1/2  -1   3      -3.92508212        25365.597     1.000
                                                     -0.481     0.000

   7   3p3/2 -3/2  -2  14      -2.00937008        -3593.774    -1.000
   7   3p3/2 -1/2  -2   4      -2.00905627        -1213.588    -0.320
   7   3p1/2 -1/2   1   5      -2.07009880        -6297.054     0.319
   7   3p3/2  1/2  -2   3      -2.00874566         1182.905     0.347
   7   3p1/2  1/2   1   3      -2.07041012         6327.844    -0.346
   7   3p3/2  3/2  -2   3      -2.00843816         3593.665     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.462
                                      (S)             1.470
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000291

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26760448     -2312217.743    -0.990
   8   1s1/2  1/2  -1   2    -430.26774639      2312215.208     0.990
                                                     -2.535     0.000

   8   2s1/2 -1/2  -1   7     -48.06503393      -209237.593    -0.998
   8   2s1/2  1/2  -1   3     -48.07864541       209162.584     0.998
                                                    -75.008     0.000

   8   2p3/2 -3/2  -2   9     -40.12608785       -35213.318    -0.998
   8   2p3/2 -1/2  -2   4     -40.12961449       -11573.748    -0.347
   8   2p1/2 -1/2   1   5     -40.76722290       -62074.253     0.346
   8   2p3/2  1/2  -2   3     -40.13317966        11905.807     0.318
   8   2p1/2  1/2   1   3     -40.76373552        61755.058    -0.317
   8   2p3/2  3/2  -2   3     -40.13678464        35200.646     0.998
                                                      0.191     0.000

   8   3s1/2 -1/2  -1  11      -4.46153863       -29946.936    -1.000
   8   3s1/2  1/2  -1   3      -4.49388621        29976.530     1.000
                                                     29.594    -0.000

   8   3p3/2 -3/2  -2  13      -2.35558631        -4283.245    -1.000
   8   3p3/2 -1/2  -2   4      -2.36362737        -1180.110    -0.620
   8   3p1/2 -1/2   1   5      -2.45586489        -7818.943     0.619
   8   3p3/2  1/2  -2   4      -2.37341518         2221.312    -0.083
   8   3p1/2  1/2   1   4      -2.44603392         6771.047     0.083
   8   3p3/2  3/2  -2   3      -2.38712169         4289.968     1.000
                                                      0.029    -0.000

  ---------------------------------------------------------
                                                    -47.729
                                      (S)           -47.949
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003364


 *******************************************************************************
                                <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       -0.0320611407
                  INT       -0.0320611407     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004922983
                  INT       -0.0004922983     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000033808
                  INT        0.0000033808     RAT   1.0000000000
 IT   2  charge   DNS       -0.0377096417
                  INT       -0.0377096417     RAT   1.0000000000
 IT   2  spin     DNS       -0.0012913896
                  INT       -0.0012913896     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002183504
                  INT       -0.0002183504     RAT   1.0000000000
 IT   3  charge   DNS       -0.0189169377
                  INT       -0.0189169377     RAT   1.0000000000
 IT   3  spin     DNS       -0.0034242220
                  INT       -0.0034242220     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001168880
                  INT       -0.0001168880     RAT   1.0000000000
 IT   4  charge   DNS        0.0002421107
                  INT        0.0002421107     RAT   1.0000000000
 IT   4  spin     DNS        0.0016759716
                  INT        0.0016759716     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000492601
                  INT       -0.0000492601     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321857056
                  INT       -0.0321857056     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004356684
                  INT       -0.0004356684     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000013009
                  INT       -0.0000013009     RAT   1.0000000000
 IT   6  charge   DNS       -0.0406828333
                  INT       -0.0406828333     RAT   1.0000000000
 IT   6  spin     DNS       -0.0017848272
                  INT       -0.0017848272     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001812961
                  INT       -0.0001812961     RAT   1.0000000000
 IT   7  charge   DNS       -0.0247425072
                  INT       -0.0247425072     RAT   1.0000000000
 IT   7  spin     DNS       -0.0039458873
                  INT       -0.0039458873     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000978423
                  INT       -0.0000978423     RAT   1.0000000000
 IT   8  charge   DNS       -0.0064447009
                  INT       -0.0064447009     RAT   1.0000000000
 IT   8  spin     DNS        0.0026226473
                  INT        0.0026226473     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001649799
                  INT       -0.0001649799     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0667947357
 <SCF>:     TOTDOSEF    32.0661627234  TOTDOSEFX   32.0661627234

 <CHRDNS>:  TOTNOS       9.0667947357  DQ           0.0667947357
 <CHRDNS>:  TOTDOS      32.0661627234  TOTDOSX     32.0661627234


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.06679474 els.
 E_F CORRECTION     -0.00208303
 NEW FERMI ENERGY    0.70908153


  33 E= 0.7091 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1861   1.0294    0.0018  -0.0021  -0.00000  0.00000    -5.67 s      0.06
  p    1.6110   1.5120   -0.0606  -0.0072   0.00146  0.00000     0.03 ns     0.00
  d    1.7813   0.3394   -0.0276   0.0027  -0.00678 -0.00009    -0.03 cor    0.06
  f    0.3754   0.0609   -0.0134   0.0009  -0.00149  0.00002   -0.01
 sum   3.9538   2.9417   -0.0998  -0.0057  -0.00681 -0.00007    -5.67 v+c   -5.62
 E_band         1.30250329 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7091 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2083   0.5661   -0.0035  -0.0019   0.00000  0.00000    -9.43 s      0.65
  p    2.5585   0.7079   -0.1896   0.0003   0.00202 -0.00006    -0.07 ns    -0.01
  d   14.6413   2.5731   -0.4833  -0.0187   0.02447 -0.00118    -0.19 cor    0.64
  f    0.4055   0.0686   -0.0145   0.0009  -0.00148  0.00002   -0.01
 sum  17.8137   3.9156   -0.6909  -0.0193   0.02502 -0.00121    -9.70 v+c   -9.06
 E_band         2.22847961 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7091 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2044   0.6106   -0.0028  -0.0021   0.00000  0.00000   -10.34 s      1.40
  p    2.3792   0.7773   -0.1709  -0.0010   0.00207 -0.00004    -0.03 ns    -0.01
  d   17.7486   3.5673   -0.3738  -0.0399   0.03881 -0.00050    -0.01 cor    1.39
  f    0.3906   0.0655   -0.0140   0.0009  -0.00145  0.00002   -0.01
 sum  20.7228   5.0207   -0.5615  -0.0422   0.03943 -0.00052   -10.40 v+c   -9.01
 E_band         2.89117086 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7091 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2054   0.6447   -0.0037   0.0031   0.00000 -0.00000    19.81 s    -47.54
  p    2.3151   0.8216   -0.1799   0.0069   0.00237 -0.00010    -0.19 ns     0.22
  d   18.9431   4.6048   -1.1932   0.3333   0.16981 -0.00392    -2.84 cor  -47.32
  f    0.3764   0.0627   -0.0123   0.0010  -0.00138  0.00002   -0.01
 sum  21.8400   6.1338   -1.3890   0.3443   0.17080 -0.00399    16.77 v+c  -30.54
 E_band         3.55829573 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7091 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2025   1.0271    0.0025  -0.0021  -0.00000  0.00000    -5.79 s      0.05
  p    1.6029   1.5112   -0.0580  -0.0071   0.00136  0.00000     0.03 ns     0.00
  d    1.8539   0.3457   -0.0380   0.0029  -0.00721 -0.00012    -0.03 cor    0.05
  f    0.3724   0.0615   -0.0153   0.0009  -0.00155  0.00002   -0.01
 sum   4.0317   2.9455   -0.1088  -0.0054  -0.00740 -0.00010    -5.80 v+c   -5.74
 E_band         1.29906065 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7091 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2163   0.5644   -0.0032  -0.0019   0.00000  0.00000    -9.25 s      0.71
  p    2.4689   0.7168   -0.1790   0.0001   0.00194 -0.00005    -0.06 ns    -0.01
  d   13.9036   2.5784   -0.4730  -0.0214   0.02356 -0.00105    -0.16 cor    0.70
  f    0.4057   0.0690   -0.0166   0.0009  -0.00159  0.00002   -0.01
 sum  16.9945   3.9286   -0.6718  -0.0222   0.02391 -0.00108    -9.48 v+c   -8.78
 E_band         2.22525094 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7091 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2136   0.6084   -0.0025  -0.0021   0.00000  0.00000   -10.22 s      1.47
  p    2.3056   0.7847   -0.1611  -0.0012   0.00194 -0.00004    -0.03 ns    -0.01
  d   17.5451   3.5720   -0.3286  -0.0431   0.03280 -0.00042     0.02 cor    1.46
  f    0.3905   0.0659   -0.0160   0.0009  -0.00155  0.00002   -0.01
 sum  20.4548   5.0311   -0.5082  -0.0454   0.03319 -0.00044   -10.24 v+c   -8.78
 E_band         2.88537303 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7091 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2159   0.6409   -0.0033   0.0031   0.00000 -0.00000    19.98 s    -47.95
  p    2.2548   0.8257   -0.1703   0.0068   0.00222 -0.00009    -0.18 ns     0.22
  d   19.7010   4.5517   -0.8470   0.3457   0.17079 -0.00463    -3.17 cor  -47.73
  f    0.3758   0.0630   -0.0142   0.0011  -0.00147  0.00002   -0.01
 sum  22.5475   6.0814   -1.0349   0.3568   0.17154 -0.00470    16.62 v+c  -31.11
 E_band         3.51940777 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.0662   9.0000             0.1401           -0.00302
 E_band         4.97747134 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.941694761474887     
 <SCF>:   QEL    21.915635944780743     
 <SCF>:   QEL    23.020690092824807     
 <SCF>:   QEL    24.133794952906264     
 <SCF>:   QEL    12.945460207263242     
 <SCF>:   QEL    21.928636090013814     
 <SCF>:   QEL    23.031129051648350     
 <SCF>:   QEL    24.081399145030499     

          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  12.94169  -0.05831  -0.00000    1   0.00362  -0.00254
       2   721  22  21.91564  -0.08436   0.00000    1   0.00362  -0.00254
       3   721  23  23.02069   0.02069   0.00000    1   0.00362  -0.00254
       4   721  24  24.13379   0.13379   0.00000    1   0.00362  -0.00254
       5   721  13  12.94546  -0.05454  -0.00000    2  -0.00362   0.00254
       6   721  22  21.92864  -0.07136   0.00000    2  -0.00362   0.00254
       7   721  23  23.03113   0.03113   0.00000    2  -0.00362   0.00254
       8   721  24  24.08140   0.08140  -0.00000    2  -0.00362   0.00254

     total energy       -3090.29474554

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.754262
 *******************************************************************************

     rms-error for type  1:  V =  8.2622D-01     B =  1.8181D-03
     rms-error for type  2:  V =  7.3959D-02     B =  2.8484D-03
     rms-error for type  3:  V =  1.8513D-01     B =  5.4174D-03
     rms-error for type  4:  V =  6.1893D-01     B =  2.9002D-02
     rms-error for type  5:  V =  7.7151D-01     B =  1.7680D-03
     rms-error for type  6:  V =  1.8062D-01     B =  3.4800D-03
     rms-error for type  7:  V =  3.2777D-01     B =  5.9622D-03
     rms-error for type  8:  V =  1.3692D-01     B =  2.7305D-02
     iter.   8     average:  V =  8.2622D-01     B =  2.9002D-02

     execution time for last iteration        11.067 sec


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


 *******************************************************************************
   8 ERR 0.826E+00 0.290E-01 EF  0.70908 -0.00208 D  32.066 M   0.1401  -0.0030
     ETOT      -3090.29474554    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    -109.356212     2     2    core     -
          Al     1  13   2  s  1/2      -6.705754     2     4    core     -
          Al     1  13   2  p  1/2      -3.950466
          Al     1  13   2  p  3/2      -3.918127     6    10    core     -

          Ti     2  22   1  s  1/2    -355.626470     2     2    core     -
          Ti     2  22   2  s  1/2     -38.124087     2     4    core     -
          Ti     2  22   2  p  1/2     -31.681466
          Ti     2  22   2  p  3/2     -31.258373     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361378     2    12    core     -
          Ti     2  22   3  p  1/2      -1.678293
          Ti     2  22   3  p  3/2      -1.630263     6    18    core     -

          V      3  23   1  s  1/2    -392.042545     2     2    core     -
          V      3  23   2  s  1/2     -42.981654     2     4    core     -
          V      3  23   2  p  1/2     -36.108001
          V      3  23   2  p  3/2     -35.587577     6    10    core     -
          V      3  23   3  s  1/2      -3.925703     2    12    core     -
          V      3  23   3  p  1/2      -2.070310
          V      3  23   3  p  3/2      -2.008950     6    18    core     -

          Cr     4  24   1  s  1/2    -430.262735     2     2    core     -
          Cr     4  24   2  s  1/2     -48.071521     2     4    core     -
          Cr     4  24   2  p  1/2     -40.764547
          Cr     4  24   2  p  3/2     -40.130587     6    10    core     -
          Cr     4  24   3  s  1/2      -4.479629     2    12    core     -
          Cr     4  24   3  p  1/2      -2.449904
          Cr     4  24   3  p  3/2      -2.373134     6    18    core     -

          Al     5  13   1  s  1/2    -109.359602     2     2    core     -
          Al     5  13   2  s  1/2      -6.708034     2     4    core     -
          Al     5  13   2  p  1/2      -3.952792
          Al     5  13   2  p  3/2      -3.920447     6    10    core     -

          Ti     6  22   1  s  1/2    -355.631283     2     2    core     -
          Ti     6  22   2  s  1/2     -38.129103     2     4    core     -
          Ti     6  22   2  p  1/2     -31.686473
          Ti     6  22   2  p  3/2     -31.263380     6    10    core     -
          Ti     6  22   3  s  1/2      -3.364720     2    12    core     -
          Ti     6  22   3  p  1/2      -1.681324
          Ti     6  22   3  p  3/2      -1.633262     6    18    core     -

          V      7  23   1  s  1/2    -392.046567     2     2    core     -
          V      7  23   2  s  1/2     -42.985841     2     4    core     -
          V      7  23   2  p  1/2     -36.112179
          V      7  23   2  p  3/2     -35.591755     6    10    core     -
          V      7  23   3  s  1/2      -3.928652     2    12    core     -
          V      7  23   3  p  1/2      -2.073031
          V      7  23   3  p  3/2      -2.011642     6    18    core     -

          Cr     8  24   1  s  1/2    -430.266250     2     2    core     -
          Cr     8  24   2  s  1/2     -48.075051     2     4    core     -
          Cr     8  24   2  p  1/2     -40.768081
          Cr     8  24   2  p  3/2     -40.134120     6    10    core     -
          Cr     8  24   3  s  1/2      -4.482264     2    12    core     -
          Cr     8  24   3  p  1/2      -2.452379
          Cr     8  24   3  p  3/2      -2.375585     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    -109.35623646      -345272.841    -0.997
   1   1s1/2  1/2  -1   2    -109.35618797       345272.915     0.997
                                                      0.074    -0.000

   1   2s1/2 -1/2  -1  12      -6.70578325       -23341.827    -1.000
   1   2s1/2  1/2  -1   3      -6.70572558        23341.816     1.000
                                                     -0.011    -0.000

   1   2p3/2 -3/2  -2  18      -3.91816120        -3545.358    -1.000
   1   2p3/2 -1/2  -2   4      -3.91813807        -1183.912    -0.331
   1   2p1/2 -1/2   1   5      -3.95045488        -6005.647     0.331
   1   2p3/2  1/2  -2   3      -3.91811497         1179.675     0.335
   1   2p1/2  1/2   1   3      -3.95047796         6009.876    -0.335
   1   2p3/2  3/2  -2   3      -3.91809191         3545.365     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.063
                                      (S)             0.063
  *********************************************************


          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    -355.62647532     -1761370.085    -0.992
   2   1s1/2  1/2  -1   2    -355.62646563      1761370.075     0.992
                                                     -0.009    -0.000

   2   2s1/2 -1/2  -1   8     -38.12416873      -154147.888    -0.999
   2   2s1/2  1/2  -1   3     -38.12400588       154148.727     0.999
                                                      0.838    -0.000

   2   2p3/2 -3/2  -2  10     -31.25843849       -25851.346    -0.998
   2   2p3/2 -1/2  -2   3     -31.25839481        -8619.376    -0.333
   2   2p1/2 -1/2   1   5     -31.68144504       -45074.580     0.332
   2   2p3/2  1/2  -2   3     -31.25835114         8614.905     0.333
   2   2p1/2  1/2   1   3     -31.68148791        45078.906    -0.332
   2   2p3/2  3/2  -2   2     -31.25830747        25851.490     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36161675       -21202.129    -1.000
   2   3s1/2  1/2  -1   3      -3.36114010        21202.051     1.000
                                                     -0.078     0.000

   2   3p3/2 -3/2  -2  14      -1.63049994        -2961.558    -1.000
   2   3p3/2 -1/2  -2   4      -1.63034109         -995.495    -0.324
   2   3p1/2 -1/2   1   5      -1.67821497        -5170.627     0.324
   2   3p3/2  1/2  -2   3      -1.63018329          979.105     0.342
   2   3p1/2  1/2   1   3      -1.67837293         5187.035    -0.342
   2   3p3/2  3/2  -2   3      -1.63002652         2961.536     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.745
                                      (S)             0.751
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000363

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04255349     -2023752.318    -0.991
   3   1s1/2  1/2  -1   2    -392.04253617      2023752.376     0.991
                                                      0.058    -0.000

   3   2s1/2 -1/2  -1   7     -42.98185349      -180183.091    -0.998
   3   2s1/2  1/2  -1   3     -42.98145406       180185.202     0.998
                                                      2.111    -0.000

   3   2p3/2 -3/2  -2   9     -35.58773632       -30282.695    -0.998
   3   2p3/2 -1/2  -2   3     -35.58762984       -10099.487    -0.332
   3   2p1/2 -1/2   1   5     -36.10794929       -53020.321     0.331
   3   2p3/2  1/2  -2   3     -35.58752340        10089.105     0.333
   3   2p1/2  1/2   1   3     -36.10805365        53030.341    -0.332
   3   2p3/2  3/2  -2   3     -35.58741701        30283.053     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.92622879       -25370.418    -1.000
   3   3s1/2  1/2  -1   3      -3.92517760        25369.875     1.000
                                                     -0.543     0.000

   3   3p3/2 -3/2  -2  14      -2.00946726        -3594.701    -1.000
   3   3p3/2 -1/2  -2   4      -2.00911836        -1215.672    -0.318
   3   3p1/2 -1/2   1   5      -2.07014101        -6296.857     0.318
   3   3p3/2  1/2  -2   3      -2.00877341         1181.593     0.348
   3   3p1/2  1/2   1   3      -2.07048676         6331.056    -0.348
   3   3p3/2  3/2  -2   3      -2.00843229         3594.577     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.617
                                      (S)             1.626
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000328

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.26267100     -2312210.900    -0.990
   4   1s1/2  1/2  -1   2    -430.26279910      2312208.469     0.990
                                                     -2.432     0.000

   4   2s1/2 -1/2  -1   7     -48.06492527      -209227.379    -0.998
   4   2s1/2  1/2  -1   3     -48.07811839       209154.584     0.998
                                                    -72.795     0.000

   4   2p3/2 -3/2  -2   9     -40.12540516       -35210.990    -0.998
   4   2p3/2 -1/2  -2   4     -40.12882331       -11577.946    -0.347
   4   2p1/2 -1/2   1   5     -40.76627383       -62065.786     0.346
   4   2p3/2  1/2  -2   3     -40.13227765        11899.679     0.318
   4   2p1/2  1/2   1   3     -40.76289499        61756.537    -0.317
   4   2p3/2  3/2  -2   3     -40.13576936        35198.692     0.998
                                                      0.186     0.000

   4   3s1/2 -1/2  -1  11      -4.46396310       -29949.081    -1.000
   4   3s1/2  1/2  -1   3      -4.49529607        29978.018     1.000
                                                     28.938    -0.000

   4   3p3/2 -3/2  -2  13      -2.35786472        -4283.900    -1.000
   4   3p3/2 -1/2  -2   4      -2.36571512        -1182.297    -0.613
   4   3p1/2 -1/2   1   5      -2.45734485        -7817.815     0.613
   4   3p3/2  1/2  -2   4      -2.37523375         2188.567    -0.069
   4   3p1/2  1/2   1   4      -2.44778407         6805.002     0.069
   4   3p3/2  3/2  -2   3      -2.38840365         4290.471     1.000
                                                      0.028    -0.000

  ---------------------------------------------------------
                                                    -46.076
                                      (S)           -46.289
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003328

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.35962579      -345273.445    -0.997
   5   1s1/2  1/2  -1   2    -109.35957764       345273.516     0.997
                                                      0.071    -0.000

   5   2s1/2 -1/2  -1  12      -6.70806225       -23344.073    -1.000
   5   2s1/2  1/2  -1   3      -6.70800520        23344.062     1.000
                                                     -0.012    -0.000

   5   2p3/2 -3/2  -2  18      -3.92048109        -3545.890    -1.000
   5   2p3/2 -1/2  -2   4      -3.92045824        -1184.064    -0.331
   5   2p1/2 -1/2   1   5      -3.95278055        -6006.566     0.331
   5   2p3/2  1/2  -2   3      -3.92043542         1179.878     0.335
   5   2p1/2  1/2   1   3      -3.95280336         6010.744    -0.335
   5   2p3/2  3/2  -2   3      -3.92041263         3545.898     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    -355.63128816     -1761369.729    -0.992
   6   1s1/2  1/2  -1   2    -355.63127818      1761369.725     0.992
                                                     -0.004    -0.000

   6   2s1/2 -1/2  -1   8     -38.12919105      -154148.281    -0.999
   6   2s1/2  1/2  -1   3     -38.12901513       154149.189     0.999
                                                      0.908    -0.000

   6   2p3/2 -3/2  -2  10     -31.26345030       -25851.364    -0.998
   6   2p3/2 -1/2  -2   3     -31.26340311        -8619.563    -0.332
   6   2p1/2 -1/2   1   5     -31.68645004       -45074.440     0.332
   6   2p3/2  1/2  -2   3     -31.26335593         8614.733     0.333
   6   2p1/2  1/2   1   3     -31.68649636        45079.113    -0.332
   6   2p3/2  3/2  -2   3     -31.26330876        25851.519     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.36497805       -21209.626    -1.000
   6   3s1/2  1/2  -1   3      -3.36446162        21209.546     1.000
                                                     -0.080     0.000

   6   3p3/2 -3/2  -2  14      -1.63351849        -2963.247    -1.000
   6   3p3/2 -1/2  -2   4      -1.63334624         -996.764    -0.324
   6   3p1/2 -1/2   1   5      -1.68123969        -5172.808     0.324
   6   3p3/2  1/2  -2   3      -1.63317521          979.002     0.343
   6   3p1/2  1/2   1   3      -1.68141088         5190.587    -0.343
   6   3p3/2  3/2  -2   3      -1.63300540         2963.224     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.818
                                      (S)             0.824
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000387

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04657549     -2023752.045    -0.991
   7   1s1/2  1/2  -1   2    -392.04655807      2023752.107     0.991
                                                      0.063    -0.000

   7   2s1/2 -1/2  -1   7     -42.98605150      -180183.294    -0.998
   7   2s1/2  1/2  -1   3     -42.98563107       180185.520     0.998
                                                      2.226    -0.000

   7   2p3/2 -3/2  -2   9     -35.59192267       -30282.689    -0.998
   7   2p3/2 -1/2  -2   3     -35.59181066       -10099.758    -0.332
   7   2p1/2 -1/2   1   5     -36.11212453       -53020.061     0.331
   7   2p3/2  1/2  -2   3     -35.59169870        10088.837     0.333
   7   2p1/2  1/2   1   3     -36.11223430        53030.600    -0.332
   7   2p3/2  3/2  -2   3     -35.59158679        30283.066     0.998
                                                     -0.005    -0.000

   7   3s1/2 -1/2  -1  10      -3.92920520       -25376.767    -1.000
   7   3s1/2  1/2  -1   3      -3.92809882        25376.192     1.000
                                                     -0.574     0.000

   7   3p3/2 -3/2  -2  14      -2.01218695        -3596.176    -1.000
   7   3p3/2 -1/2  -2   4      -2.01181958        -1217.097    -0.317
   7   3p1/2 -1/2   1   5      -2.07285340        -6298.430     0.317
   7   3p3/2  1/2  -2   3      -2.01145659         1181.237     0.349
   7   3p1/2  1/2   1   3      -2.07321725         6334.418    -0.349
   7   3p3/2  3/2  -2   3      -2.01109782         3596.044     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.705
                                      (S)             1.715
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000335

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26618472     -2312210.892    -0.990
   8   1s1/2  1/2  -1   2    -430.26631438      2312208.436     0.990
                                                     -2.457     0.000

   8   2s1/2 -1/2  -1   7     -48.06838618      -209228.093    -0.998
   8   2s1/2  1/2  -1   3     -48.08171706       209154.542     0.998
                                                    -73.551     0.000

   8   2p3/2 -3/2  -2   9     -40.12888440       -35211.095    -0.998
   8   2p3/2 -1/2  -2   4     -40.13233788       -11576.360    -0.347
   8   2p1/2 -1/2   1   5     -40.76982632       -62067.388     0.346
   8   2p3/2  1/2  -2   3     -40.13582829        11901.454     0.318
   8   2p1/2  1/2   1   3     -40.76641218        61754.907    -0.317
   8   2p3/2  3/2  -2   3     -40.13935687        35198.669     0.998
                                                      0.188     0.000

   8   3s1/2 -1/2  -1  11      -4.46643564       -29953.889    -1.000
   8   3s1/2  1/2  -1   3      -4.49809307        29983.115     1.000
                                                     29.226    -0.000

   8   3p3/2 -3/2  -2  13      -2.36015767        -4285.051    -1.000
   8   3p3/2 -1/2  -2   4      -2.36806989        -1181.968    -0.615
   8   3p1/2 -1/2   1   5      -2.45991730        -7820.590     0.615
   8   3p3/2  1/2  -2   4      -2.37767515         2199.320    -0.073
   8   3p1/2  1/2   1   4      -2.45026949         6796.630     0.073
   8   3p3/2  3/2  -2   3      -2.39101436         4291.685     1.000
                                                      0.027    -0.000

  ---------------------------------------------------------
                                                    -46.568
                                      (S)           -46.782
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003268


 *******************************************************************************
                                <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       -0.0320568486
                  INT       -0.0320568486     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004576049
                  INT       -0.0004576049     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000030578
                  INT        0.0000030578     RAT   1.0000000000
 IT   2  charge   DNS       -0.0381474601
                  INT       -0.0381474601     RAT   1.0000000000
 IT   2  spin     DNS       -0.0013147615
                  INT       -0.0013147615     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002099827
                  INT       -0.0002099827     RAT   1.0000000000
 IT   3  charge   DNS       -0.0193270395
                  INT       -0.0193270395     RAT   1.0000000000
 IT   3  spin     DNS       -0.0034285405
                  INT       -0.0034285405     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001106947
                  INT       -0.0001106947     RAT   1.0000000000
 IT   4  charge   DNS       -0.0004001158
                  INT       -0.0004001158     RAT   1.0000000000
 IT   4  spin     DNS        0.0019464115
                  INT        0.0019464115     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000683686
                  INT       -0.0000683686     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321926628
                  INT       -0.0321926628     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004136295
                  INT       -0.0004136295     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000004802
                  INT       -0.0000004802     RAT   1.0000000001
 IT   6  charge   DNS       -0.0410520562
                  INT       -0.0410520562     RAT   1.0000000000
 IT   6  spin     DNS       -0.0016270417
                  INT       -0.0016270417     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001851475
                  INT       -0.0001851475     RAT   1.0000000000
 IT   7  charge   DNS       -0.0248414586
                  INT       -0.0248414586     RAT   1.0000000000
 IT   7  spin     DNS       -0.0037682186
                  INT       -0.0037682186     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001017333
                  INT       -0.0001017333     RAT   1.0000000000
 IT   8  charge   DNS       -0.0052101602
                  INT       -0.0052101602     RAT   1.0000000000
 IT   8  spin     DNS        0.0027046432
                  INT        0.0027046432     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001453417
                  INT       -0.0001453417     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0533542667
 <SCF>:     TOTDOSEF    32.4231674518  TOTDOSEFX   32.4231674518

 <CHRDNS>:  TOTNOS       9.0533542667  DQ           0.0533542667
 <CHRDNS>:  TOTDOS      32.4231674518  TOTDOSX     32.4231674518


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.05335427 els.
 E_F CORRECTION     -0.00164556
 NEW FERMI ENERGY    0.70743597


  33 E= 0.7074 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1877   1.0341    0.0019  -0.0020  -0.00000  0.00000    -5.52 s      0.06
  p    1.6351   1.5206   -0.0576  -0.0071   0.00141  0.00000     0.03 ns     0.00
  d    1.7919   0.3408   -0.0272   0.0026  -0.00665 -0.00010    -0.03 cor    0.06
  f    0.3784   0.0610   -0.0134   0.0009  -0.00147  0.00002   -0.01
 sum   3.9931   2.9565   -0.0963  -0.0056  -0.00671 -0.00008    -5.53 v+c   -5.47
 E_band         1.30119769 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7074 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2119   0.5649   -0.0034  -0.0019   0.00000  0.00000    -9.27 s      0.75
  p    2.5959   0.7041   -0.1811   0.0003   0.00200 -0.00005    -0.07 ns    -0.01
  d   14.7076   2.5761   -0.4736  -0.0195   0.02417 -0.00112    -0.17 cor    0.75
  f    0.4076   0.0684   -0.0145   0.0009  -0.00146  0.00002   -0.01
 sum  17.9229   3.9136   -0.6725  -0.0202   0.02471 -0.00115    -9.52 v+c   -8.78
 E_band         2.22190009 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7074 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2082   0.6089   -0.0027  -0.0021   0.00000  0.00000   -10.24 s      1.63
  p    2.4240   0.7723   -0.1646  -0.0010   0.00205 -0.00004    -0.03 ns    -0.01
  d   17.8963   3.5705   -0.3538  -0.0414   0.03733 -0.00043     0.01 cor    1.62
  f    0.3923   0.0653   -0.0140   0.0008  -0.00143  0.00002   -0.01
 sum  20.9208   5.0169   -0.5350  -0.0437   0.03794 -0.00045   -10.28 v+c   -8.66
 E_band         2.88265617 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7074 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2094   0.6420   -0.0036   0.0029   0.00000 -0.00000    19.13 s    -46.29
  p    2.3664   0.8144   -0.1742   0.0067   0.00235 -0.00010    -0.18 ns     0.21
  d   19.2497   4.5756   -1.1564   0.3275   0.16983 -0.00403    -2.86 cor  -46.08
  f    0.3778   0.0624   -0.0123   0.0010  -0.00135  0.00002   -0.01
 sum  22.2033   6.0945   -1.3465   0.3382   0.17083 -0.00410    16.08 v+c  -30.00
 E_band         3.52931503 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7074 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2043   1.0322    0.0024  -0.0021  -0.00000  0.00000    -5.63 s      0.06
  p    1.6254   1.5206   -0.0557  -0.0070   0.00134  0.00000     0.03 ns     0.00
  d    1.8628   0.3470   -0.0368   0.0028  -0.00714 -0.00011    -0.03 cor    0.06
  f    0.3754   0.0614   -0.0147   0.0009  -0.00153  0.00002   -0.01
 sum   4.0679   2.9611   -0.1048  -0.0053  -0.00733 -0.00009    -5.63 v+c   -5.57
 E_band         1.29801740 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7074 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2202   0.5632   -0.0033  -0.0018   0.00000  0.00000    -9.03 s      0.82
  p    2.5084   0.7128   -0.1725   0.0002   0.00189 -0.00005    -0.06 ns    -0.01
  d   14.0573   2.5780   -0.4640  -0.0209   0.02261 -0.00104    -0.16 cor    0.82
  f    0.4077   0.0686   -0.0159   0.0009  -0.00156  0.00002   -0.01
 sum  17.1936   3.9226   -0.6556  -0.0217   0.02294 -0.00108    -9.26 v+c   -8.44
 E_band         2.21677587 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7074 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6066   -0.0026  -0.0020   0.00000  0.00000   -10.06 s      1.71
  p    2.3514   0.7794   -0.1566  -0.0011   0.00192 -0.00004    -0.03 ns    -0.01
  d   17.7766   3.5677   -0.3370  -0.0433   0.03264 -0.00040     0.02 cor    1.71
  f    0.3921   0.0655   -0.0153   0.0009  -0.00152  0.00002   -0.01
 sum  20.7377   5.0192   -0.5115  -0.0456   0.03304 -0.00042   -10.08 v+c   -8.37
 E_band         2.87295056 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7074 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2198   0.6394   -0.0034   0.0031   0.00000 -0.00000    19.49 s    -46.78
  p    2.3010   0.8207   -0.1658   0.0067   0.00220 -0.00009    -0.17 ns     0.21
  d   19.8373   4.5929   -0.8903   0.3410   0.17173 -0.00432    -3.04 cor  -46.57
  f    0.3774   0.0627   -0.0136   0.0011  -0.00144  0.00002   -0.01
 sum  22.7355   6.1156   -1.0731   0.3518   0.17249 -0.00439    16.27 v+c  -30.30
 E_band         3.53231264 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.4232   9.0000             0.1369           -0.00294
 E_band         4.96368704 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.956484729856022     
 <SCF>:   QEL    21.913561298252855     
 <SCF>:   QEL    23.016863860180226     
 <SCF>:   QEL    24.094470460761446     
 <SCF>:   QEL    12.961054602170334     
 <SCF>:   QEL    21.922597639426534     
 <SCF>:   QEL    23.019200524451399     
 <SCF>:   QEL    24.115589868346891     

          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  12.95648  -0.04352   0.00000    1  -0.00365   0.00256
       2   721  22  21.91356  -0.08644  -0.00000    1  -0.00365   0.00256
       3   721  23  23.01686   0.01686  -0.00000    1  -0.00365   0.00256
       4   721  24  24.09447   0.09447  -0.00000    1  -0.00365   0.00256
       5   721  13  12.96105  -0.03895  -0.00000    2   0.00365  -0.00256
       6   721  22  21.92260  -0.07740  -0.00000    2   0.00365  -0.00256
       7   721  23  23.01920   0.01920  -0.00000    2   0.00365  -0.00256
       8   721  24  24.11559   0.11559  -0.00000    2   0.00365  -0.00256

     total energy       -3090.29612003

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.753664
 *******************************************************************************

     rms-error for type  1:  V =  5.1977D-01     B =  1.6009D-03
     rms-error for type  2:  V =  7.4509D-02     B =  2.8299D-03
     rms-error for type  3:  V =  1.9874D-01     B =  5.2130D-03
     rms-error for type  4:  V =  2.1670D-01     B =  2.7042D-02
     rms-error for type  5:  V =  6.0230D-01     B =  1.5464D-03
     rms-error for type  6:  V =  5.8246D-02     B =  3.0207D-03
     rms-error for type  7:  V =  1.0771D-01     B =  5.3930D-03
     rms-error for type  8:  V =  3.3181D-01     B =  2.6011D-02
     iter.   9     average:  V =  6.0230D-01     B =  2.7042D-02

     execution time for last iteration        11.077 sec


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


 *******************************************************************************
   9 ERR 0.602E+00 0.270E-01 EF  0.70744 -0.00165 D  32.423 M   0.1369  -0.0029
     ETOT      -3090.29612003    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  =  -1.639

          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    -109.377356     2     2    core     -
          Al     1  13   2  s  1/2      -6.727147     2     4    core     -
          Al     1  13   2  p  1/2      -3.971667
          Al     1  13   2  p  3/2      -3.939319     6    10    core     -

          Ti     2  22   1  s  1/2    -355.639942     2     2    core     -
          Ti     2  22   2  s  1/2     -38.139545     2     4    core     -
          Ti     2  22   2  p  1/2     -31.696760
          Ti     2  22   2  p  3/2     -31.273673     6    10    core     -
          Ti     2  22   3  s  1/2      -3.371015     2    12    core     -
          Ti     2  22   3  p  1/2      -1.687130
          Ti     2  22   3  p  3/2      -1.639012     6    18    core     -

          V      3  23   1  s  1/2    -392.054816     2     2    core     -
          V      3  23   2  s  1/2     -42.996599     2     4    core     -
          V      3  23   2  p  1/2     -36.122708
          V      3  23   2  p  3/2     -35.602296     6    10    core     -
          V      3  23   3  s  1/2      -3.934575     2    12    core     -
          V      3  23   3  p  1/2      -2.078414
          V      3  23   3  p  3/2      -2.016951     6    18    core     -

          Cr     4  24   1  s  1/2    -430.259580     2     2    core     -
          Cr     4  24   2  s  1/2     -48.077489     2     4    core     -
          Cr     4  24   2  p  1/2     -40.769405
          Cr     4  24   2  p  3/2     -40.135527     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487563     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457222
          Cr     4  24   3  p  3/2      -2.380381     6    18    core     -

          Al     5  13   1  s  1/2    -109.381742     2     2    core     -
          Al     5  13   2  s  1/2      -6.730452     2     4    core     -
          Al     5  13   2  p  1/2      -3.975016
          Al     5  13   2  p  3/2      -3.942663     6    10    core     -

          Ti     6  22   1  s  1/2    -355.643941     2     2    core     -
          Ti     6  22   2  s  1/2     -38.143867     2     4    core     -
          Ti     6  22   2  p  1/2     -31.701054
          Ti     6  22   2  p  3/2     -31.277968     6    10    core     -
          Ti     6  22   3  s  1/2      -3.374104     2    12    core     -
          Ti     6  22   3  p  1/2      -1.689947
          Ti     6  22   3  p  3/2      -1.641802     6    18    core     -

          V      7  23   1  s  1/2    -392.058336     2     2    core     -
          V      7  23   2  s  1/2     -43.000371     2     4    core     -
          V      7  23   2  p  1/2     -36.126454
          V      7  23   2  p  3/2     -35.606043     6    10    core     -
          V      7  23   3  s  1/2      -3.937548     2    12    core     -
          V      7  23   3  p  1/2      -2.081194
          V      7  23   3  p  3/2      -2.019708     6    18    core     -

          Cr     8  24   1  s  1/2    -430.261657     2     2    core     -
          Cr     8  24   2  s  1/2     -48.079663     2     4    core     -
          Cr     8  24   2  p  1/2     -40.771563
          Cr     8  24   2  p  3/2     -40.137687     6    10    core     -
          Cr     8  24   3  s  1/2      -4.489459     2    12    core     -
          Cr     8  24   3  p  1/2      -2.459006
          Cr     8  24   3  p  3/2      -2.382151     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    -109.37738513      -345273.873    -0.997
   1   1s1/2  1/2  -1   2    -109.37732625       345273.964     0.997
                                                      0.091    -0.000

   1   2s1/2 -1/2  -1  12      -6.72718172       -23345.906    -1.000
   1   2s1/2  1/2  -1   3      -6.72711176        23345.893     1.000
                                                     -0.013    -0.000

   1   2p3/2 -3/2  -2  18      -3.93936135        -3546.229    -1.000
   1   2p3/2 -1/2  -2   4      -3.93933325        -1184.660    -0.331
   1   2p1/2 -1/2   1   5      -3.97165308        -6006.640     0.331
   1   2p3/2  1/2  -2   3      -3.93930521         1179.515     0.336
   1   2p1/2  1/2   1   3      -3.97168112         6011.775    -0.335
   1   2p3/2  3/2  -2   3      -3.93927721         3546.239     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.078
                                      (S)             0.078
  *********************************************************


          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    -355.63994774     -1761367.218    -0.992
   2   1s1/2  1/2  -1   2    -355.63993701      1761367.203     0.992
                                                     -0.015    -0.000

   2   2s1/2 -1/2  -1   8     -38.13964858      -154148.290    -0.999
   2   2s1/2  1/2  -1   3     -38.13944134       154149.365     0.999
                                                      1.075    -0.000

   2   2p3/2 -3/2  -2  10     -31.27375647       -25851.033    -0.998
   2   2p3/2 -1/2  -2   3     -31.27370107        -8619.879    -0.332
   2   2p1/2 -1/2   1   5     -31.69673298       -45073.452     0.332
   2   2p3/2  1/2  -2   3     -31.27364568         8614.208     0.333
   2   2p1/2  1/2   1   3     -31.69678735        45078.937    -0.332
   2   2p3/2  3/2  -2   3     -31.27359030        25851.217     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37131813       -21225.396    -1.000
   2   3s1/2  1/2  -1   3      -3.37071140        21225.297     1.000
                                                     -0.099     0.000

   2   3p3/2 -3/2  -2  14      -1.63931328        -2966.800    -1.000
   2   3p3/2 -1/2  -2   4      -1.63911078         -999.547    -0.322
   2   3p1/2 -1/2   1   5      -1.68703083        -5177.288     0.322
   2   3p3/2  1/2  -2   3      -1.63890997          978.690     0.344
   2   3p1/2  1/2   1   3      -1.68723184         5198.168    -0.344
   2   3p3/2  3/2  -2   3      -1.63871082         2966.772     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.954
                                      (S)             0.961
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000452

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05482564     -2023748.301    -0.991
   3   1s1/2  1/2  -1   2    -392.05480541      2023748.372     0.991
                                                      0.071    -0.000

   3   2s1/2 -1/2  -1   7     -42.99685659      -180182.489    -0.998
   3   2s1/2  1/2  -1   3     -42.99634105       180185.223     0.998
                                                      2.735    -0.000

   3   2p3/2 -3/2  -2   9     -35.60250130       -30282.081    -0.998
   3   2p3/2 -1/2  -2   3     -35.60236411       -10100.799    -0.332
   3   2p1/2 -1/2   1   5     -36.12264075       -53017.846     0.331
   3   2p3/2  1/2  -2   3     -35.60222699        10087.424     0.333
   3   2p1/2  1/2   1   3     -36.12277518        53030.752    -0.332
   3   2p3/2  3/2  -2   3     -35.60208993        30282.544     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93525146       -25396.957    -1.000
   3   3s1/2  1/2  -1   3      -3.93389817        25396.240     1.000
                                                     -0.717     0.000

   3   3p3/2 -3/2  -2  14      -2.01761705        -3600.639    -1.000
   3   3p3/2 -1/2  -2   4      -2.01716667        -1222.805    -0.314
   3   3p1/2 -1/2   1   5      -2.07819819        -6301.831     0.314
   3   3p3/2  1/2  -2   3      -2.01672285         1178.952     0.352
   3   3p1/2  1/2   1   3      -2.07864307         6345.842    -0.352
   3   3p3/2  3/2  -2   3      -2.01628531         3600.475     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.078
                                      (S)             2.089
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000412

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25952864     -2312197.268    -0.990
   4   1s1/2  1/2  -1   2    -430.25963139      2312195.005     0.990
                                                     -2.263     0.000

   4   2s1/2 -1/2  -1   7     -48.07120439      -209208.966    -0.998
   4   2s1/2  1/2  -1   3     -48.08377528       209139.418     0.998
                                                    -69.549     0.000

   4   2p3/2 -3/2  -2   9     -40.13059424       -35206.649    -0.998
   4   2p3/2 -1/2  -2   4     -40.13385022       -11583.941    -0.346
   4   2p1/2 -1/2   1   5     -40.77104710       -62051.584     0.345
   4   2p3/2  1/2  -2   3     -40.13713902        11890.250     0.319
   4   2p1/2  1/2   1   3     -40.76783044        61757.201    -0.318
   4   2p3/2  3/2  -2   3     -40.14046167        35194.901     0.998
                                                      0.177     0.000

   4   3s1/2 -1/2  -1  11      -4.47265733       -29965.207    -1.000
   4   3s1/2  1/2  -1   3      -4.50246998        29993.267     1.000
                                                     28.060    -0.000

   4   3p3/2 -3/2  -2  14      -2.36585949        -4287.965    -1.000
   4   3p3/2 -1/2  -2   4      -2.37341904        -1187.004    -0.602
   4   3p1/2 -1/2   1   5      -2.46420645        -7821.004     0.602
   4   3p3/2  1/2  -2   4      -2.38252852         2140.998    -0.048
   4   3p1/2  1/2   1   4      -2.45505621         6860.673     0.048
   4   3p3/2  3/2  -2   3      -2.39490482         4294.325     1.000
                                                      0.023    -0.000

  ---------------------------------------------------------
                                                    -43.552
                                      (S)           -43.752
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003118

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.38177157      -345274.467    -0.997
   5   1s1/2  1/2  -1   2    -109.38171303       345274.555     0.997
                                                      0.088    -0.000

   5   2s1/2 -1/2  -1  12      -6.73048708       -23348.125    -1.000
   5   2s1/2  1/2  -1   3      -6.73041780        23348.111     1.000
                                                     -0.014    -0.000

   5   2p3/2 -3/2  -2  18      -3.94270450        -3546.756    -1.000
   5   2p3/2 -1/2  -2   4      -3.94267671        -1184.807    -0.331
   5   2p1/2 -1/2   1   5      -3.97500200        -6007.551     0.331
   5   2p3/2  1/2  -2   3      -3.94264896         1179.718     0.335
   5   2p1/2  1/2   1   3      -3.97502974         6012.631    -0.335
   5   2p3/2  3/2  -2   3      -3.94262126         3546.765     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:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64394640     -1761366.788    -0.992
   6   1s1/2  1/2  -1   2    -355.64393523      1761366.780     0.992
                                                     -0.008    -0.000

   6   2s1/2 -1/2  -1   8     -38.14397951      -154148.235    -0.999
   6   2s1/2  1/2  -1   3     -38.14375538       154149.400     0.999
                                                      1.165    -0.000

   6   2p3/2 -3/2  -2  10     -31.27805805       -25850.966    -0.998
   6   2p3/2 -1/2  -2   3     -31.27799810        -8620.091    -0.332
   6   2p1/2 -1/2   1   5     -31.70102423       -45073.118     0.332
   6   2p3/2  1/2  -2   3     -31.27793817         8613.956     0.333
   6   2p1/2  1/2   1   3     -31.70108306        45079.052    -0.332
   6   2p3/2  3/2  -2   3     -31.27787826        25851.165     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.37443238       -21231.600    -1.000
   6   3s1/2  1/2  -1   3      -3.37377486        21231.496     1.000
                                                     -0.104     0.000

   6   3p3/2 -3/2  -2  14      -1.64212865        -2968.210    -1.000
   6   3p3/2 -1/2  -2   4      -1.64190899        -1000.924    -0.321
   6   3p1/2 -1/2   1   5      -1.68984049        -5178.786     0.321
   6   3p3/2  1/2  -2   3      -1.64169134          978.319     0.345
   6   3p1/2  1/2   1   3      -1.69005837         5201.416    -0.345
   6   3p3/2  3/2  -2   3      -1.64147562         2968.180     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.045
                                      (S)             1.052
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000482

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.05834612     -2023747.995    -0.991
   7   1s1/2  1/2  -1   2    -392.05832570      2023748.072     0.991
                                                      0.077    -0.000

   7   2s1/2 -1/2  -1   7     -43.00064295      -180182.265    -0.998
   7   2s1/2  1/2  -1   3     -43.00009981       180185.150     0.998
                                                      2.885    -0.000

   7   2p3/2 -3/2  -2   9     -35.60625989       -30281.999    -0.998
   7   2p3/2 -1/2  -2   3     -35.60611542       -10101.132    -0.332
   7   2p1/2 -1/2   1   5     -36.12638343       -53017.379     0.331
   7   2p3/2  1/2  -2   3     -35.60597103        10087.048     0.333
   7   2p1/2  1/2   1   3     -36.12652498        53030.968    -0.332
   7   2p3/2  3/2  -2   3     -35.60582672        30282.487     0.998
                                                     -0.006    -0.000

   7   3s1/2 -1/2  -1  10      -3.93826098       -25401.922    -1.000
   7   3s1/2  1/2  -1   3      -3.93683575        25401.163     1.000
                                                     -0.760     0.000

   7   3p3/2 -3/2  -2  14      -2.02040882        -3601.819    -1.000
   7   3p3/2 -1/2  -2   4      -2.01993423        -1224.431    -0.313
   7   3p1/2 -1/2   1   5      -2.08096687        -6302.593     0.313
   7   3p3/2  1/2  -2   3      -2.01946692         1178.258     0.353
   7   3p1/2  1/2   1   3      -2.08143530         6348.935    -0.353
   7   3p3/2  3/2  -2   3      -2.01900657         3601.645     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.191
                                      (S)             2.203
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000421

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26160510     -2312197.266    -0.990
   8   1s1/2  1/2  -1   2    -430.26170988      2312194.969     0.990
                                                     -2.296     0.000

   8   2s1/2 -1/2  -1   7     -48.07328545      -209209.280    -0.998
   8   2s1/2  1/2  -1   3     -48.08604140       209138.715     0.998
                                                    -70.565     0.000

   8   2p3/2 -3/2  -2   9     -40.13268112       -35206.687    -0.998
   8   2p3/2 -1/2  -2   4     -40.13598460       -11581.771    -0.346
   8   2p1/2 -1/2   1   5     -40.77323042       -62053.566     0.345
   8   2p3/2  1/2  -2   3     -40.13932187        11892.596     0.319
   8   2p1/2  1/2   1   3     -40.76996635        61754.841    -0.318
   8   2p3/2  3/2  -2   3     -40.14269400        35194.767     0.998
                                                      0.180     0.000

   8   3s1/2 -1/2  -1  11      -4.47433581       -29967.766    -1.000
   8   3s1/2  1/2  -1   3      -4.50458203        29996.228     1.000
                                                     28.462    -0.000

   8   3p3/2 -3/2  -2  14      -2.36741715        -4288.624    -1.000
   8   3p3/2 -1/2  -2   4      -2.37506079        -1186.138    -0.605
   8   3p1/2 -1/2   1   5      -2.46611849        -7823.343     0.605
   8   3p3/2  1/2  -2   4      -2.38428757         2154.871    -0.054
   8   3p1/2  1/2   1   4      -2.45685039         6848.183     0.054
   8   3p3/2  3/2  -2   3      -2.39688602         4295.074     1.000
                                                      0.022    -0.000

  ---------------------------------------------------------
                                                    -44.197
                                      (S)           -44.399
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003075


 *******************************************************************************
                                <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       -0.0323408913
                  INT       -0.0323408913     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004424448
                  INT       -0.0004424448     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000002
                  INT        0.0000000002     RAT   0.9999998536
 IT   2  charge   DNS       -0.0370821169
                  INT       -0.0370821169     RAT   1.0000000000
 IT   2  spin     DNS       -0.0015088366
                  INT       -0.0015088366     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001947362
                  INT       -0.0001947362     RAT   1.0000000000
 IT   3  charge   DNS       -0.0188985806
                  INT       -0.0188985806     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035176112
                  INT       -0.0035176112     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000865754
                  INT       -0.0000865754     RAT   1.0000000000
 IT   4  charge   DNS       -0.0006419007
                  INT       -0.0006419007     RAT   1.0000000000
 IT   4  spin     DNS        0.0013891405
                  INT        0.0013891405     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000190853
                  INT       -0.0000190853     RAT   1.0000000000
 IT   5  charge   DNS       -0.0324412821
                  INT       -0.0324412821     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004000901
                  INT       -0.0004000901     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000042709
                  INT       -0.0000042709     RAT   1.0000000000
 IT   6  charge   DNS       -0.0404544470
                  INT       -0.0404544470     RAT   1.0000000000
 IT   6  spin     DNS       -0.0018282646
                  INT       -0.0018282646     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001695621
                  INT       -0.0001695621     RAT   1.0000000000
 IT   7  charge   DNS       -0.0246725624
                  INT       -0.0246725624     RAT   1.0000000000
 IT   7  spin     DNS       -0.0038592444
                  INT       -0.0038592444     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000804035
                  INT       -0.0000804035     RAT   1.0000000000
 IT   8  charge   DNS       -0.0058432476
                  INT       -0.0058432476     RAT   1.0000000000
 IT   8  spin     DNS        0.0023076287
                  INT        0.0023076287     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001083177
                  INT       -0.0001083177     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1408817153
 <SCF>:     TOTDOSEF    32.0771725095  TOTDOSEFX   32.0771725095

 <CHRDNS>:  TOTNOS       9.1408817153  DQ           0.1408817153
 <CHRDNS>:  TOTDOS      32.0771725095  TOTDOSX     32.0771725095


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.14088172 els.
 E_F CORRECTION     -0.00439196
 NEW FERMI ENERGY    0.70304400


  33 E= 0.7030 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1873   1.0417    0.0022  -0.0019  -0.00000  0.00000    -5.23 s      0.08
  p    1.5878   1.5324   -0.0488  -0.0068   0.00132  0.00001     0.03 ns     0.00
  d    1.8018   0.3414   -0.0247   0.0024  -0.00673 -0.00009    -0.02 cor    0.08
  f    0.3750   0.0608   -0.0120   0.0008  -0.00152  0.00002   -0.01
 sum   3.9520   2.9762   -0.0832  -0.0055  -0.00692 -0.00007    -5.23 v+c   -5.15
 E_band         1.29351486 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7030 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2104   0.5626   -0.0029  -0.0018   0.00000  0.00000    -8.87 s      0.96
  p    2.5093   0.6960   -0.1660   0.0003   0.00207 -0.00005    -0.07 ns    -0.01
  d   14.6379   2.5866   -0.4486  -0.0199   0.02925 -0.00107    -0.17 cor    0.95
  f    0.4014   0.0677   -0.0129   0.0008  -0.00151  0.00002   -0.01
 sum  17.7589   3.9129   -0.6303  -0.0206   0.02981 -0.00111    -9.11 v+c   -8.16
 E_band         2.20818722 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7030 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.6051   -0.0022  -0.0020   0.00000  0.00000    -9.97 s      2.09
  p    2.3536   0.7610   -0.1504  -0.0010   0.00208 -0.00004    -0.03 ns    -0.01
  d   17.7004   3.5783   -0.3024  -0.0432   0.03935 -0.00036     0.04 cor    2.08
  f    0.3859   0.0645   -0.0124   0.0008  -0.00147  0.00002   -0.01
 sum  20.6473   5.0089   -0.4675  -0.0455   0.03996 -0.00038    -9.97 v+c   -7.90
 E_band         2.86240000 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7030 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2092   0.6372   -0.0031   0.0028   0.00000 -0.00000    17.90 s    -43.75
  p    2.3051   0.8007   -0.1591   0.0063   0.00235 -0.00010    -0.17 ns     0.20
  d   19.0201   4.5873   -1.0350   0.3156   0.16684 -0.00385    -2.76 cor  -43.55
  f    0.3713   0.0617   -0.0109   0.0009  -0.00139  0.00002   -0.01
 sum  21.9057   6.0869   -1.2080   0.3256   0.16780 -0.00392    14.96 v+c  -28.59
 E_band         3.50707210 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7030 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2041   1.0406    0.0028  -0.0019  -0.00000  0.00000    -5.32 s      0.07
  p    1.5782   1.5344   -0.0469  -0.0067   0.00125  0.00001     0.03 ns     0.00
  d    1.8707   0.3481   -0.0352   0.0026  -0.00713 -0.00011    -0.03 cor    0.07
  f    0.3714   0.0612   -0.0134   0.0008  -0.00157  0.00001   -0.01
 sum   4.0244   2.9844   -0.0927  -0.0052  -0.00744 -0.00009    -5.33 v+c   -5.25
 E_band         1.29111104 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7030 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2188   0.5608   -0.0027  -0.0018   0.00000  0.00000    -8.66 s      1.05
  p    2.4251   0.7049   -0.1572   0.0001   0.00195 -0.00005    -0.06 ns    -0.01
  d   13.9868   2.5873   -0.4294  -0.0215   0.02657 -0.00099    -0.15 cor    1.04
  f    0.4009   0.0680   -0.0144   0.0008  -0.00159  0.00001   -0.01
 sum  17.0315   3.9211   -0.6037  -0.0223   0.02692 -0.00102    -8.88 v+c   -7.83
 E_band         2.20230622 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7030 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2170   0.6030   -0.0020  -0.0020   0.00000  0.00000    -9.82 s      2.20
  p    2.2829   0.7686   -0.1424  -0.0011   0.00193 -0.00004    -0.03 ns    -0.01
  d   17.6325   3.5794   -0.2717  -0.0455   0.03395 -0.00032     0.05 cor    2.19
  f    0.3851   0.0649   -0.0139   0.0008  -0.00155  0.00001   -0.01
 sum  20.5174   5.0158   -0.4300  -0.0477   0.03434 -0.00034    -9.80 v+c   -7.61
 E_band         2.85501124 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7030 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2197   0.6345   -0.0028   0.0029   0.00000 -0.00000    18.34 s    -44.40
  p    2.2422   0.8071   -0.1509   0.0063   0.00220 -0.00009    -0.17 ns     0.20
  d   19.7209   4.5904   -0.7655   0.3300   0.17095 -0.00423    -2.97 cor  -44.20
  f    0.3703   0.0620   -0.0123   0.0010  -0.00147  0.00002   -0.01
 sum  22.5532   6.0939   -0.9315   0.3402   0.17168 -0.00430    15.19 v+c  -29.01
 E_band         3.50177304 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.0772   9.0000             0.1296           -0.00280
 E_band         4.93024747 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.976216076527253     
 <SCF>:   QEL    21.912910001428514     
 <SCF>:   QEL    23.008853104237129     
 <SCF>:   QEL    24.086861553275423     
 <SCF>:   QEL    12.984370426511672     
 <SCF>:   QEL    21.921054210311492     
 <SCF>:   QEL    23.015826800137177     
 <SCF>:   QEL    24.093922214291272     

          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  12.97622  -0.02378   0.00000    1  -0.00226   0.00158
       2   721  22  21.91291  -0.08709   0.00000    1  -0.00226   0.00158
       3   721  23  23.00885   0.00885   0.00000    1  -0.00226   0.00158
       4   721  24  24.08686   0.08686  -0.00000    1  -0.00226   0.00158
       5   721  13  12.98437  -0.01563  -0.00000    2   0.00226  -0.00158
       6   721  22  21.92105  -0.07895   0.00000    2   0.00226  -0.00158
       7   721  23  23.01583   0.01583   0.00000    2   0.00226  -0.00158
       8   721  24  24.09392   0.09392   0.00000    2   0.00226  -0.00158

     total energy       -3090.29789989

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.752193
 *******************************************************************************

     rms-error for type  1:  V =  2.0178D-01     B =  1.1613D-03
     rms-error for type  2:  V =  3.7286D-02     B =  2.3737D-03
     rms-error for type  3:  V =  6.6463D-02     B =  4.4584D-03
     rms-error for type  4:  V =  7.7400D-02     B =  2.3819D-02
     rms-error for type  5:  V =  2.0135D-01     B =  1.1198D-03
     rms-error for type  6:  V =  3.2593D-02     B =  2.5759D-03
     rms-error for type  7:  V =  5.4485D-02     B =  4.6683D-03
     rms-error for type  8:  V =  6.6951D-02     B =  2.2725D-02
     iter.  10     average:  V =  2.0178D-01     B =  2.3819D-02

     execution time for last iteration        11.081 sec


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


 *******************************************************************************
  10 ERR 0.202E+00 0.238E-01 EF  0.70304 -0.00439 D  32.077 M   0.1296  -0.0028
     ETOT      -3090.29789989    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  =  -1.645

          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    -109.390446     2     2    core     -
          Al     1  13   2  s  1/2      -6.741013     2     4    core     -
          Al     1  13   2  p  1/2      -3.985352
          Al     1  13   2  p  3/2      -3.953000     6    10    core     -

          Ti     2  22   1  s  1/2    -355.647418     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148895     2     4    core     -
          Ti     2  22   2  p  1/2     -31.705928
          Ti     2  22   2  p  3/2     -31.282851     6    10    core     -
          Ti     2  22   3  s  1/2      -3.377143     2    12    core     -
          Ti     2  22   3  p  1/2      -1.692752
          Ti     2  22   3  p  3/2      -1.644580     6    18    core     -

          V      3  23   1  s  1/2    -392.061159     2     2    core     -
          V      3  23   2  s  1/2     -43.005385     2     4    core     -
          V      3  23   2  p  1/2     -36.131242
          V      3  23   2  p  3/2     -35.610845     6    10    core     -
          V      3  23   3  s  1/2      -3.940278     2    12    core     -
          V      3  23   3  p  1/2      -2.083643
          V      3  23   3  p  3/2      -2.022119     6    18    core     -

          Cr     4  24   1  s  1/2    -430.254498     2     2    core     -
          Cr     4  24   2  s  1/2     -48.079511     2     4    core     -
          Cr     4  24   2  p  1/2     -40.770538
          Cr     4  24   2  p  3/2     -40.136728     6    10    core     -
          Cr     4  24   3  s  1/2      -4.492592     2    12    core     -
          Cr     4  24   3  p  1/2      -2.461889
          Cr     4  24   3  p  3/2      -2.385014     6    18    core     -

          Al     5  13   1  s  1/2    -109.395158     2     2    core     -
          Al     5  13   2  s  1/2      -6.744707     2     4    core     -
          Al     5  13   2  p  1/2      -3.989084
          Al     5  13   2  p  3/2      -3.956727     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650850     2     2    core     -
          Ti     6  22   2  s  1/2     -38.152724     2     4    core     -
          Ti     6  22   2  p  1/2     -31.709716
          Ti     6  22   2  p  3/2     -31.286641     6    10    core     -
          Ti     6  22   3  s  1/2      -3.380038     2    12    core     -
          Ti     6  22   3  p  1/2      -1.695403
          Ti     6  22   3  p  3/2      -1.647206     6    18    core     -

          V      7  23   1  s  1/2    -392.064066     2     2    core     -
          V      7  23   2  s  1/2     -43.008594     2     4    core     -
          V      7  23   2  p  1/2     -36.134414
          V      7  23   2  p  3/2     -35.614019     6    10    core     -
          V      7  23   3  s  1/2      -3.943026     2    12    core     -
          V      7  23   3  p  1/2      -2.086227
          V      7  23   3  p  3/2      -2.024684     6    18    core     -

          Cr     8  24   1  s  1/2    -430.256016     2     2    core     -
          Cr     8  24   2  s  1/2     -48.081151     2     4    core     -
          Cr     8  24   2  p  1/2     -40.772156
          Cr     8  24   2  p  3/2     -40.138347     6    10    core     -
          Cr     8  24   3  s  1/2      -4.494271     2    12    core     -
          Cr     8  24   3  p  1/2      -2.463481
          Cr     8  24   3  p  3/2      -2.386597     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    -109.39047886      -345274.341    -0.997
   1   1s1/2  1/2  -1   2    -109.39041243       345274.445     0.997
                                                      0.103    -0.000

   1   2s1/2 -1/2  -1  12      -6.74105252       -23348.093    -1.000
   1   2s1/2  1/2  -1   3      -6.74097366        23348.078     1.000
                                                     -0.014    -0.000

   1   2p3/2 -3/2  -2  18      -3.95304738        -3546.675    -1.000
   1   2p3/2 -1/2  -2   4      -3.95301568        -1185.140    -0.331
   1   2p1/2 -1/2   1   5      -3.98533584        -6007.045     0.330
   1   2p3/2  1/2  -2   3      -3.95298404         1179.338     0.336
   1   2p1/2  1/2   1   3      -3.98536747         6012.838    -0.336
   1   2p3/2  3/2  -2   3      -3.95295246         3546.686     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.089
                                      (S)             0.089
  *********************************************************


          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    -355.64742335     -1761364.739    -0.992
   2   1s1/2  1/2  -1   2    -355.64741205      1761364.720     0.992
                                                     -0.019    -0.000

   2   2s1/2 -1/2  -1   8     -38.14901632      -154147.331    -0.999
   2   2s1/2  1/2  -1   3     -38.14877389       154148.594     0.999
                                                      1.264    -0.000

   2   2p3/2 -3/2  -2  10     -31.28294777       -25850.553    -0.998
   2   2p3/2 -1/2  -2   3     -31.28288309        -8620.199    -0.332
   2   2p1/2 -1/2   1   5     -31.70589648       -45072.164     0.332
   2   2p3/2  1/2  -2   3     -31.28281844         8613.580     0.333
   2   2p1/2  1/2   1   3     -31.70595993        45078.563    -0.332
   2   2p3/2  3/2  -2   3     -31.28275381        25850.769     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.37749814       -21239.693    -1.000
   2   3s1/2  1/2  -1   3      -3.37678842        21239.576     1.000
                                                     -0.116     0.000

   2   3p3/2 -3/2  -2  14      -1.64493204        -2970.048    -1.000
   2   3p3/2 -1/2  -2   4      -1.64469488        -1002.466    -0.320
   2   3p1/2 -1/2   1   5      -1.69263652        -5181.000     0.320
   2   3p3/2  1/2  -2   3      -1.64446004          978.074     0.346
   2   3p1/2  1/2   1   3      -1.69287162         5205.419    -0.346
   2   3p3/2  3/2  -2   3      -1.64422745         2970.014     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.120
                                      (S)             1.128
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000522

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.06116969     -2023744.934    -0.991
   3   1s1/2  1/2  -1   2    -392.06114754      2023745.015     0.991
                                                      0.081    -0.000

   3   2s1/2 -1/2  -1   7     -43.00568983      -180180.392    -0.998
   3   2s1/2  1/2  -1   3     -43.00507954       180183.638     0.998
                                                      3.246    -0.000

   3   2p3/2 -3/2  -2   9     -35.61108808       -30281.310    -0.998
   3   2p3/2 -1/2  -2   3     -35.61092587       -10101.779    -0.332
   3   2p1/2 -1/2   1   5     -36.13116281       -53015.371     0.331
   3   2p3/2  1/2  -2   3     -35.61076375        10085.966     0.334
   3   2p1/2  1/2   1   3     -36.13132172        53030.627    -0.333
   3   2p3/2  3/2  -2   3     -35.61060173        30281.860     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.94107718       -25412.593    -1.000
   3   3s1/2  1/2  -1   3      -3.93947809        25411.731     1.000
                                                     -0.863     0.000

   3   3p3/2 -3/2  -2  14      -2.02290579        -3604.181    -1.000
   3   3p3/2 -1/2  -2   4      -2.02237242        -1228.226    -0.310
   3   3p1/2 -1/2   1   5      -2.08338967        -6303.606     0.310
   3   3p3/2  1/2  -2   4      -2.02184823         1176.426     0.356
   3   3p1/2  1/2   1   4      -2.08391513         6355.598    -0.355
   3   3p3/2  3/2  -2   3      -2.02133277         3603.983     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.451
                                      (S)             2.465
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000478

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25445614     -2312186.940    -0.990
   4   1s1/2  1/2  -1   2    -430.25453972      2312184.811     0.990
                                                     -2.129     0.000

   4   2s1/2 -1/2  -1   7     -48.07348136      -209193.577    -0.998
   4   2s1/2  1/2  -1   3     -48.08554141       209126.711     0.998
                                                    -66.866     0.000

   4   2p3/2 -3/2  -2   9     -40.13199820       -35203.121    -0.998
   4   2p3/2 -1/2  -2   4     -40.13512114       -11588.879    -0.346
   4   2p1/2 -1/2   1   5     -40.77211144       -62040.001     0.345
   4   2p3/2  1/2  -2   3     -40.13827427        11882.547     0.319
   4   2p1/2  1/2   1   3     -40.76902768        61757.797    -0.318
   4   2p3/2  3/2  -2   3     -40.14145850        35191.827     0.998
                                                      0.171     0.000

   4   3s1/2 -1/2  -1  11      -4.47831193       -29972.384    -1.000
   4   3s1/2  1/2  -1   3      -4.50687276        29999.716     1.000
                                                     27.332    -0.000

   4   3p3/2 -3/2  -2  14      -2.37110752        -4289.966    -1.000
   4   3p3/2 -1/2  -2   4      -2.37842087        -1190.985    -0.594
   4   3p1/2 -1/2   1   5      -2.46850332        -7820.761     0.593
   4   3p3/2  1/2  -2   4      -2.38718713         2102.138    -0.031
   4   3p1/2  1/2   1   4      -2.45969744         6903.440     0.031
   4   3p3/2  3/2  -2   3      -2.39892250         4296.153     1.000
                                                      0.019    -0.000

  ---------------------------------------------------------
                                                    -41.474
                                      (S)           -41.663
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002955

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39519111      -345274.907    -0.997
   5   1s1/2  1/2  -1   2    -109.39512502       345275.007     0.997
                                                      0.100    -0.000

   5   2s1/2 -1/2  -1  12      -6.74474561       -23350.221    -1.000
   5   2s1/2  1/2  -1   3      -6.74466746        23350.206     1.000
                                                     -0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.95677404        -3547.182    -1.000
   5   2p3/2 -1/2  -2   4      -3.95674266        -1185.280    -0.331
   5   2p1/2 -1/2   1   5      -3.98906810        -6007.923     0.330
   5   2p3/2  1/2  -2   3      -3.95671134         1179.535     0.336
   5   2p1/2  1/2   1   3      -3.98909941         6013.658    -0.336
   5   2p3/2  3/2  -2   3      -3.95668008         3547.192     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.085
                                      (S)             0.084
  *********************************************************


          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    -355.65085626     -1761364.273    -0.992
   6   1s1/2  1/2  -1   2    -355.65084442      1761364.262     0.992
                                                     -0.011    -0.000

   6   2s1/2 -1/2  -1   8     -38.15285554      -154146.988    -0.999
   6   2s1/2  1/2  -1   3     -38.15259332       154148.356     0.999
                                                      1.369    -0.000

   6   2p3/2 -3/2  -2  10     -31.28674579       -25850.432    -0.998
   6   2p3/2 -1/2  -2   3     -31.28667579        -8620.434    -0.332
   6   2p1/2 -1/2   1   5     -31.70968170       -45071.700     0.331
   6   2p3/2  1/2  -2   3     -31.28660581         8613.270     0.333
   6   2p1/2  1/2   1   3     -31.70975037        45078.627    -0.332
   6   2p3/2  3/2  -2   3     -31.28653585        25850.666     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38042244       -21244.996    -1.000
   6   3s1/2  1/2  -1   3      -3.37965352        21244.871     1.000
                                                     -0.124     0.000

   6   3p3/2 -3/2  -2  14      -1.64758822        -2971.262    -1.000
   6   3p3/2 -1/2  -2   4      -1.64733103        -1003.933    -0.319
   6   3p1/2 -1/2   1   5      -1.69527825        -5182.006     0.319
   6   3p3/2  1/2  -2   3      -1.64707657          977.505     0.347
   6   3p1/2  1/2   1   3      -1.69553298         5208.463    -0.347
   6   3p3/2  3/2  -2   3      -1.64682475         2971.226     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.224
                                      (S)             1.233
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000556

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.06407717     -2023744.626    -0.991
   7   1s1/2  1/2  -1   2    -392.06405474      2023744.714     0.991
                                                      0.089    -0.000

   7   2s1/2 -1/2  -1   7     -43.00891548      -180179.870    -0.998
   7   2s1/2  1/2  -1   3     -43.00827230       180183.296     0.998
                                                      3.425    -0.000

   7   2p3/2 -3/2  -2   9     -35.61427549       -30281.177    -0.998
   7   2p3/2 -1/2  -2   3     -35.61410459       -10102.164    -0.332
   7   2p1/2 -1/2   1   5     -36.13433063       -53014.754     0.331
   7   2p3/2  1/2  -2   3     -35.61393380        10085.505     0.334
   7   2p1/2  1/2   1   3     -36.13449804        53030.825    -0.333
   7   2p3/2  3/2  -2   3     -35.61376312        30281.757     0.998
                                                     -0.007    -0.000

   7   3s1/2 -1/2  -1  10      -3.94386864       -25416.431    -1.000
   7   3s1/2  1/2  -1   3      -3.94218415        25415.515     1.000
                                                     -0.916     0.000

   7   3p3/2 -3/2  -2  14      -2.02551267        -3605.116    -1.000
   7   3p3/2 -1/2  -2   4      -2.02495042        -1230.018    -0.309
   7   3p1/2 -1/2   1   5      -2.08596067        -6303.697     0.309
   7   3p3/2  1/2  -2   4      -2.02439838         1175.464     0.357
   7   3p1/2  1/2   1   4      -2.08651407         6358.455    -0.357
   7   3p3/2  3/2  -2   3      -2.02385599         3604.906     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.585
                                      (S)             2.598
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000489

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.25597312     -2312186.970    -0.990
   8   1s1/2  1/2  -1   2    -430.25605912      2312184.800     0.990
                                                     -2.170     0.000

   8   2s1/2 -1/2  -1   7     -48.07500936      -209193.754    -0.998
   8   2s1/2  1/2  -1   3     -48.08729423       209125.653     0.998
                                                    -68.101     0.000

   8   2p3/2 -3/2  -2   9     -40.13352885       -35203.138    -0.998
   8   2p3/2 -1/2  -2   4     -40.13670954       -11586.228    -0.346
   8   2p1/2 -1/2   1   5     -40.77375869       -62042.366     0.345
   8   2p3/2  1/2  -2   3     -40.13992154        11885.382     0.319
   8   2p1/2  1/2   1   3     -40.77061734        61754.889    -0.318
   8   2p3/2  3/2  -2   3     -40.14316582        35191.636     0.998
                                                      0.174     0.000

   8   3s1/2 -1/2  -1  11      -4.47972748       -29973.741    -1.000
   8   3s1/2  1/2  -1   3      -4.50881415        30001.569     1.000
                                                     27.828    -0.000

   8   3p3/2 -3/2  -2  14      -2.37243351        -4290.364    -1.000
   8   3p3/2 -1/2  -2   4      -2.37985071        -1189.638    -0.597
   8   3p1/2 -1/2   1   5      -2.47024905        -7823.075     0.597
   8   3p3/2  1/2  -2   4      -2.38876104         2118.592    -0.038
   8   3p1/2  1/2   1   4      -2.46129841         6887.841     0.038
   8   3p3/2  3/2  -2   3      -2.40076164         4296.662     1.000
                                                      0.018    -0.000

  ---------------------------------------------------------
                                                    -42.250
                                      (S)           -42.442
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002926


 *******************************************************************************
                                <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       -0.0321709277
                  INT       -0.0321709277     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003952959
                  INT       -0.0003952959     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000014496
                  INT        0.0000014496     RAT   1.0000000000
 IT   2  charge   DNS       -0.0380105154
                  INT       -0.0380105154     RAT   1.0000000000
 IT   2  spin     DNS       -0.0013340432
                  INT       -0.0013340432     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001932231
                  INT       -0.0001932231     RAT   1.0000000000
 IT   3  charge   DNS       -0.0192483856
                  INT       -0.0192483856     RAT   1.0000000000
 IT   3  spin     DNS       -0.0033331873
                  INT       -0.0033331873     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000900236
                  INT       -0.0000900236     RAT   1.0000000000
 IT   4  charge   DNS       -0.0000153809
                  INT       -0.0000153809     RAT   1.0000000000
 IT   4  spin     DNS        0.0017793475
                  INT        0.0017793475     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000350544
                  INT       -0.0000350544     RAT   1.0000000000
 IT   5  charge   DNS       -0.0323007564
                  INT       -0.0323007564     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003548448
                  INT       -0.0003548448     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000024579
                  INT       -0.0000024579     RAT   1.0000000000
 IT   6  charge   DNS       -0.0411364801
                  INT       -0.0411364801     RAT   1.0000000000
 IT   6  spin     DNS       -0.0016373958
                  INT       -0.0016373958     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001678879
                  INT       -0.0001678879     RAT   1.0000000000
 IT   7  charge   DNS       -0.0249055194
                  INT       -0.0249055194     RAT   1.0000000000
 IT   7  spin     DNS       -0.0036585136
                  INT       -0.0036585136     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000813524
                  INT       -0.0000813524     RAT   1.0000000000
 IT   8  charge   DNS       -0.0052869507
                  INT       -0.0052869507     RAT   1.0000000000
 IT   8  spin     DNS        0.0026664137
                  INT        0.0026664137     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001209470
                  INT       -0.0001209470     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0911631739
 <SCF>:     TOTDOSEF    32.8505709954  TOTDOSEFX   32.8505709954

 <CHRDNS>:  TOTNOS       9.0911631739  DQ           0.0911631739
 <CHRDNS>:  TOTDOS      32.8505709954  TOTDOSX     32.8505709954


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.09116317 els.
 E_F CORRECTION     -0.00277509
 NEW FERMI ENERGY    0.70026892


  33 E= 0.7003 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1910   1.0464    0.0020  -0.0018  -0.00000  0.00000    -4.97 s      0.09
  p    1.6539   1.5392   -0.0460  -0.0065   0.00128  0.00001     0.03 ns     0.00
  d    1.8097   0.3417   -0.0240   0.0022  -0.00644 -0.00009    -0.02 cor    0.09
  f    0.3805   0.0607   -0.0117   0.0007  -0.00144  0.00002   -0.01
 sum   4.0351   2.9879   -0.0796  -0.0054  -0.00660 -0.00007    -4.97 v+c   -4.88
 E_band         1.28823725 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7003 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2185   0.5610   -0.0029  -0.0017   0.00000  0.00000    -8.54 s      1.13
  p    2.6056   0.6901   -0.1543   0.0002   0.00194 -0.00005    -0.06 ns    -0.01
  d   14.9030   2.5920   -0.4333  -0.0202   0.02626 -0.00101    -0.15 cor    1.12
  f    0.4063   0.0673   -0.0125   0.0007  -0.00143  0.00002   -0.01
 sum  18.1335   3.9105   -0.6030  -0.0210   0.02678 -0.00104    -8.76 v+c   -7.64
 E_band         2.19817919 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7003 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2156   0.6027   -0.0023  -0.0020   0.00000  0.00000    -9.74 s      2.46
  p    2.4600   0.7534   -0.1420  -0.0010   0.00199 -0.00004    -0.03 ns    -0.01
  d   18.1376   3.5840   -0.2991  -0.0446   0.03648 -0.00027     0.07 cor    2.45
  f    0.3902   0.0641   -0.0121   0.0007  -0.00139  0.00002   -0.01
 sum  21.2033   5.0041   -0.4554  -0.0469   0.03709 -0.00030    -9.72 v+c   -7.27
 E_band         2.84945463 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7003 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2174   0.6342   -0.0031   0.0026   0.00000 -0.00000    16.93 s    -41.66
  p    2.4170   0.7917   -0.1511   0.0059   0.00228 -0.00009    -0.16 ns     0.19
  d   19.4954   4.5960   -1.0548   0.3051   0.16597 -0.00369    -2.66 cor  -41.47
  f    0.3753   0.0612   -0.0106   0.0009  -0.00131  0.00002   -0.01
 sum  22.5051   6.0832   -1.2197   0.3145   0.16693 -0.00376    14.09 v+c  -27.38
 E_band         3.49321589 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7003 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   1.0457    0.0026  -0.0018  -0.00000  0.00000    -5.05 s      0.08
  p    1.6419   1.5422   -0.0441  -0.0065   0.00121  0.00001     0.03 ns     0.00
  d    1.8813   0.3487   -0.0335   0.0024  -0.00683 -0.00011    -0.02 cor    0.08
  f    0.3775   0.0611   -0.0130   0.0008  -0.00149  0.00001   -0.01
 sum   4.1083   2.9977   -0.0881  -0.0051  -0.00711 -0.00009    -5.06 v+c   -4.97
 E_band         1.28613061 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7003 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2265   0.5593   -0.0027  -0.0017   0.00000  0.00000    -8.35 s      1.23
  p    2.5184   0.6993   -0.1464   0.0001   0.00185 -0.00005    -0.05 ns    -0.01
  d   14.2292   2.5921   -0.4175  -0.0218   0.02412 -0.00092    -0.13 cor    1.22
  f    0.4064   0.0676   -0.0139   0.0008  -0.00151  0.00001   -0.01
 sum  17.3804   3.9183   -0.5805  -0.0226   0.02445 -0.00096    -8.54 v+c   -7.32
 E_band         2.19199445 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7003 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2247   0.6007   -0.0021  -0.0019   0.00000  0.00000    -9.60 s      2.60
  p    2.3848   0.7613   -0.1345  -0.0011   0.00187 -0.00003    -0.02 ns    -0.01
  d   18.0176   3.5837   -0.2751  -0.0468   0.03147 -0.00023     0.08 cor    2.58
  f    0.3900   0.0644   -0.0134   0.0008  -0.00147  0.00001   -0.01
 sum  21.0171   5.0101   -0.4251  -0.0491   0.03187 -0.00025    -9.56 v+c   -6.97
 E_band         2.84135629 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7003 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2275   0.6316   -0.0029   0.0027   0.00000 -0.00000    17.45 s    -42.44
  p    2.3492   0.7983   -0.1434   0.0060   0.00214 -0.00009    -0.16 ns     0.19
  d   20.1527   4.5969   -0.7942   0.3204   0.16968 -0.00408    -2.88 cor  -42.25
  f    0.3749   0.0616   -0.0119   0.0009  -0.00139  0.00002   -0.01
 sum  23.1043   6.0884   -0.9524   0.3301   0.17043 -0.00415    14.40 v+c  -27.85
 E_band         3.48666600 [Ry]
 -------------------------------------------------------------------------------
 TOT  32.8506   9.0000             0.1236           -0.00265
 E_band         4.90869745 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.987942810022719     
 <SCF>:   QEL    21.910467049038626     
 <SCF>:   QEL    23.004133788780283     
 <SCF>:   QEL    24.083184038139791     
 <SCF>:   QEL    12.997718421013907     
 <SCF>:   QEL    21.918276107455441     
 <SCF>:   QEL    23.010119743365383     
 <SCF>:   QEL    24.088365600888253     

          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  12.98794  -0.01206  -0.00000    1  -0.00167   0.00117
       2   721  22  21.91047  -0.08953  -0.00000    1  -0.00167   0.00117
       3   721  23  23.00413   0.00413  -0.00000    1  -0.00167   0.00117
       4   721  24  24.08318   0.08318  -0.00000    1  -0.00167   0.00117
       5   721  13  12.99772  -0.00228  -0.00000    2   0.00167  -0.00117
       6   721  22  21.91828  -0.08172  -0.00000    2   0.00167  -0.00117
       7   721  23  23.01012   0.01012  -0.00000    2   0.00167  -0.00117
       8   721  24  24.08837   0.08837  -0.00000    2   0.00167  -0.00117

     total energy       -3090.29804065

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751193
 *******************************************************************************

     rms-error for type  1:  V =  3.2359D-02     B =  8.4022D-04
     rms-error for type  2:  V =  1.9463D-02     B =  2.0473D-03
     rms-error for type  3:  V =  1.8485D-02     B =  3.8782D-03
     rms-error for type  4:  V =  2.7689D-02     B =  2.1303D-02
     rms-error for type  5:  V =  4.4830D-02     B =  8.1351D-04
     rms-error for type  6:  V =  1.3173D-02     B =  2.1967D-03
     rms-error for type  7:  V =  2.6071D-02     B =  4.0506D-03
     rms-error for type  8:  V =  4.0221D-02     B =  2.0253D-02
     iter.  11     average:  V =  4.4830D-02     B =  2.1303D-02

     execution time for last iteration        11.088 sec


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


 *******************************************************************************
  11 ERR 0.448E-01 0.213E-01 EF  0.70027 -0.00278 D  32.851 M   0.1236  -0.0027
     ETOT      -3090.29804065    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  =  -1.646

          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    -109.392551     2     2    core     -
          Al     1  13   2  s  1/2      -6.743697     2     4    core     -
          Al     1  13   2  p  1/2      -3.987958
          Al     1  13   2  p  3/2      -3.955607     6    10    core     -

          Ti     2  22   1  s  1/2    -355.649072     2     2    core     -
          Ti     2  22   2  s  1/2     -38.151273     2     4    core     -
          Ti     2  22   2  p  1/2     -31.708228
          Ti     2  22   2  p  3/2     -31.285155     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378964     2    12    core     -
          Ti     2  22   3  p  1/2      -1.694447
          Ti     2  22   3  p  3/2      -1.646262     6    18    core     -

          V      3  23   1  s  1/2    -392.062137     2     2    core     -
          V      3  23   2  s  1/2     -43.007278     2     4    core     -
          V      3  23   2  p  1/2     -36.133030
          V      3  23   2  p  3/2     -35.612639     6    10    core     -
          V      3  23   3  s  1/2      -3.941827     2    12    core     -
          V      3  23   3  p  1/2      -2.085087
          V      3  23   3  p  3/2      -2.023551     6    18    core     -

          Cr     4  24   1  s  1/2    -430.252064     2     2    core     -
          Cr     4  24   2  s  1/2     -48.079298     2     4    core     -
          Cr     4  24   2  p  1/2     -40.770038
          Cr     4  24   2  p  3/2     -40.136250     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493879     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463104
          Cr     4  24   3  p  3/2      -2.386227     6    18    core     -

          Al     5  13   1  s  1/2    -109.397134     2     2    core     -
          Al     5  13   2  s  1/2      -6.747294     2     4    core     -
          Al     5  13   2  p  1/2      -3.991592
          Al     5  13   2  p  3/2      -3.959235     6    10    core     -

          Ti     6  22   1  s  1/2    -355.652367     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154974     2     4    core     -
          Ti     6  22   2  p  1/2     -31.711885
          Ti     6  22   2  p  3/2     -31.288814     6    10    core     -
          Ti     6  22   3  s  1/2      -3.381789     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697035
          Ti     6  22   3  p  3/2      -1.648827     6    18    core     -

          V      7  23   1  s  1/2    -392.065028     2     2    core     -
          V      7  23   2  s  1/2     -43.010467     2     4    core     -
          V      7  23   2  p  1/2     -36.136182
          V      7  23   2  p  3/2     -35.615793     6    10    core     -
          V      7  23   3  s  1/2      -3.944593     2    12    core     -
          V      7  23   3  p  1/2      -2.087692
          V      7  23   3  p  3/2      -2.026137     6    18    core     -

          Cr     8  24   1  s  1/2    -430.253476     2     2    core     -
          Cr     8  24   2  s  1/2     -48.080825     2     4    core     -
          Cr     8  24   2  p  1/2     -40.771542
          Cr     8  24   2  p  3/2     -40.137755     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495491     2    12    core     -
          Cr     8  24   3  p  1/2      -2.464634
          Cr     8  24   3  p  3/2      -2.387748     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    -109.39258480      -345274.312    -0.997
   1   1s1/2  1/2  -1   2    -109.39251625       345274.419     0.997
                                                      0.107    -0.000

   1   2s1/2 -1/2  -1  12      -6.74373795       -23348.243    -1.000
   1   2s1/2  1/2  -1   3      -6.74365659        23348.228     1.000
                                                     -0.015    -0.000

   1   2p3/2 -3/2  -2  18      -3.95565554        -3546.689    -1.000
   1   2p3/2 -1/2  -2   4      -3.95562282        -1185.239    -0.331
   1   2p1/2 -1/2   1   5      -3.98794195        -6006.970     0.330
   1   2p3/2  1/2  -2   3      -3.95559017         1179.250     0.336
   1   2p1/2  1/2   1   3      -3.98797459         6012.948    -0.336
   1   2p3/2  3/2  -2   3      -3.95555758         3546.700     1.000
                                                      0.000     0.000

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


          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    -355.64907779     -1761363.857    -0.992
   2   1s1/2  1/2  -1   2    -355.64906638      1761363.838     0.992
                                                     -0.020    -0.000

   2   2s1/2 -1/2  -1   8     -38.15140048      -154146.550    -0.999
   2   2s1/2  1/2  -1   3     -38.15114630       154147.877     0.999
                                                      1.327    -0.000

   2   2p3/2 -3/2  -2  10     -31.28525636       -25850.311    -0.998
   2   2p3/2 -1/2  -2   3     -31.28518860        -8620.278    -0.332
   2   2p1/2 -1/2   1   5     -31.70819439       -45071.594     0.332
   2   2p3/2  1/2  -2   3     -31.28512086         8613.343     0.333
   2   2p1/2  1/2   1   3     -31.70826087        45078.299    -0.332
   2   2p3/2  3/2  -2   3     -31.28505314        25850.538     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37933561       -21242.957    -1.000
   2   3s1/2  1/2  -1   3      -3.37859149        21242.834     1.000
                                                     -0.123     0.000

   2   3p3/2 -3/2  -2  14      -1.64663137        -2970.811    -1.000
   2   3p3/2 -1/2  -2   4      -1.64638261        -1003.335    -0.320
   2   3p1/2 -1/2   1   5      -1.69432612        -5181.683     0.319
   2   3p3/2  1/2  -2   3      -1.64613641          977.763     0.347
   2   3p1/2  1/2   1   3      -1.69457259         5207.284    -0.347
   2   3p3/2  3/2  -2   3      -1.64589269         2970.775     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.176
                                      (S)             1.185
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000546

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.06214833     -2023743.782    -0.991
   3   1s1/2  1/2  -1   2    -392.06212571      2023743.867     0.991
                                                      0.085    -0.000

   3   2s1/2 -1/2  -1   7     -43.00759979      -180179.090    -0.998
   3   2s1/2  1/2  -1   3     -43.00695585       180182.519     0.998
                                                      3.429    -0.000

   3   2p3/2 -3/2  -2   9     -35.61289571       -30280.951    -0.998
   3   2p3/2 -1/2  -2   3     -35.61272463       -10102.097    -0.332
   3   2p1/2 -1/2   1   5     -36.13294600       -53014.349     0.331
   3   2p3/2  1/2  -2   3     -35.61255365        10085.421     0.334
   3   2p1/2  1/2   1   3     -36.13311359        53030.438    -0.333
   3   2p3/2  3/2  -2   3     -35.61238279        30281.532     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.94266980       -25415.658    -1.000
   3   3s1/2  1/2  -1   3      -3.94098372        25414.741     1.000
                                                     -0.917     0.000

   3   3p3/2 -3/2  -2  14      -2.02437987        -3604.902    -1.000
   3   3p3/2 -1/2  -2   4      -2.02381706        -1229.976    -0.309
   3   3p1/2 -1/2   1   5      -2.08482023        -6303.307     0.309
   3   3p3/2  1/2  -2   4      -2.02326448         1175.366     0.357
   3   3p1/2  1/2   1   4      -2.08537417         6358.121    -0.357
   3   3p3/2  3/2  -2   3      -2.02272157         3604.691     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.583
                                      (S)             2.597
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000501

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25202528     -2312183.823    -0.990
   4   1s1/2  1/2  -1   2    -430.25210284      2312181.740     0.990
                                                     -2.083     0.000

   4   2s1/2 -1/2  -1   7     -48.07336346      -209188.309    -0.998
   4   2s1/2  1/2  -1   3     -48.08523287       209122.455     0.998
                                                    -65.854     0.000

   4   2p3/2 -3/2  -2   9     -40.13159576       -35201.952    -0.998
   4   2p3/2 -1/2  -2   4     -40.13466918       -11590.767    -0.345
   4   2p1/2 -1/2   1   5     -40.77158575       -62035.947     0.344
   4   2p3/2  1/2  -2   3     -40.13777183        11879.732     0.320
   4   2p1/2  1/2   1   3     -40.76855142        61758.273    -0.319
   4   2p3/2  3/2  -2   3     -40.14090459        35190.830     0.998
                                                      0.168     0.000

   4   3s1/2 -1/2  -1  11      -4.47983254       -29972.672    -1.000
   4   3s1/2  1/2  -1   3      -4.50792659        29999.716     1.000
                                                     27.044    -0.000

   4   3p3/2 -3/2  -2  14      -2.37254914        -4290.176    -1.000
   4   3p3/2 -1/2  -2   4      -2.37976910        -1192.427    -0.590
   4   3p1/2 -1/2   1   5      -2.46958232        -7819.607     0.590
   4   3p3/2  1/2  -2   4      -2.38840601         2087.669    -0.025
   4   3p1/2  1/2   1   4      -2.46090624         6918.263     0.025
   4   3p3/2  3/2  -2   3      -2.39990552         4296.295     1.000
                                                      0.018    -0.000

  ---------------------------------------------------------
                                                    -40.707
                                      (S)           -40.893
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002899

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39716824      -345274.861    -0.997
   5   1s1/2  1/2  -1   2    -109.39710003       345274.965     0.997
                                                      0.104    -0.000

   5   2s1/2 -1/2  -1  12      -6.74733464       -23350.319    -1.000
   5   2s1/2  1/2  -1   3      -6.74725400        23350.303     1.000
                                                     -0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.95928393        -3547.183    -1.000
   5   2p3/2 -1/2  -2   4      -3.95925153        -1185.374    -0.331
   5   2p1/2 -1/2   1   5      -3.99157582        -6007.828     0.330
   5   2p3/2  1/2  -2   3      -3.95921921         1179.444     0.336
   5   2p1/2  1/2   1   3      -3.99160814         6013.747    -0.336
   5   2p3/2  3/2  -2   3      -3.95918694         3547.194     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    -355.65237278     -1761363.394    -0.992
   6   1s1/2  1/2  -1   2    -355.65236081      1761363.382     0.992
                                                     -0.012    -0.000

   6   2s1/2 -1/2  -1   8     -38.15511116      -154146.157    -0.999
   6   2s1/2  1/2  -1   3     -38.15483637       154147.594     0.999
                                                      1.437    -0.000

   6   2p3/2 -3/2  -2  10     -31.28892399       -25850.181    -0.998
   6   2p3/2 -1/2  -2   3     -31.28885068        -8620.522    -0.332
   6   2p1/2 -1/2   1   5     -31.71184863       -45071.105     0.331
   6   2p3/2  1/2  -2   3     -31.28877739         8613.019     0.333
   6   2p1/2  1/2   1   3     -31.71192055        45078.359    -0.332
   6   2p3/2  3/2  -2   3     -31.28870413        25850.426     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38219195       -21248.066    -1.000
   6   3s1/2  1/2  -1   3      -3.38138629        21247.934     1.000
                                                     -0.132     0.000

   6   3p3/2 -3/2  -2  14      -1.64922647        -2971.982    -1.000
   6   3p3/2 -1/2  -2   4      -1.64895687        -1004.832    -0.318
   6   3p1/2 -1/2   1   5      -1.69690453        -5182.570     0.318
   6   3p3/2  1/2  -2   3      -1.64869027          977.144     0.348
   6   3p1/2  1/2   1   3      -1.69717141         5210.290    -0.348
   6   3p3/2  3/2  -2   3      -1.64842658         2971.944     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.284
                                      (S)             1.293
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000581

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.06503919     -2023743.489    -0.991
   7   1s1/2  1/2  -1   2    -392.06501628      2023743.582     0.991
                                                      0.093    -0.000

   7   2s1/2 -1/2  -1   7     -43.01080628      -180178.547    -0.998
   7   2s1/2  1/2  -1   3     -43.01012779       180182.164     0.998
                                                      3.617    -0.000

   7   2p3/2 -3/2  -2   9     -35.61606357       -30280.815    -0.998
   7   2p3/2 -1/2  -2   3     -35.61588336       -10102.503    -0.332
   7   2p1/2 -1/2   1   5     -36.13609338       -53013.709     0.331
   7   2p3/2  1/2  -2   3     -35.61570328        10084.938     0.334
   7   2p1/2  1/2   1   3     -36.13626989        53030.653    -0.333
   7   2p3/2  3/2  -2   3     -35.61552333        30281.427     0.998
                                                     -0.008    -0.000

   7   3s1/2 -1/2  -1  10      -3.94548084       -25419.354    -1.000
   7   3s1/2  1/2  -1   3      -3.94370518        25418.381     1.000
                                                     -0.973     0.000

   7   3p3/2 -3/2  -2  14      -2.02701052        -3605.807    -1.000
   7   3p3/2 -1/2  -2   4      -2.02641737        -1231.836    -0.308
   7   3p1/2 -1/2   1   5      -2.08741185        -6303.266     0.307
   7   3p3/2  1/2  -2   4      -2.02583557         1174.338     0.358
   7   3p1/2  1/2   1   4      -2.08799509         6360.982    -0.358
   7   3p3/2  3/2  -2   3      -2.02526448         3605.583     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.722
                                      (S)             2.736
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000513

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.25343622     -2312183.877    -0.990
   8   1s1/2  1/2  -1   2    -430.25351630      2312181.751     0.990
                                                     -2.126     0.000

   8   2s1/2 -1/2  -1   7     -48.07477047      -209188.512    -0.998
   8   2s1/2  1/2  -1   3     -48.08687972       209121.340     0.998
                                                    -67.172     0.000

   8   2p3/2 -3/2  -2   9     -40.13300717       -35201.976    -0.998
   8   2p3/2 -1/2  -2   4     -40.13614221       -11587.940    -0.346
   8   2p1/2 -1/2   1   5     -40.77312163       -62038.481     0.345
   8   2p3/2  1/2  -2   3     -40.13930766        11882.756     0.319
   8   2p1/2  1/2   1   3     -40.77002587        61755.181    -0.318
   8   2p3/2  3/2  -2   3     -40.14250446        35190.631     0.998
                                                      0.171     0.000

   8   3s1/2 -1/2  -1  11      -4.48116358       -29973.808    -1.000
   8   3s1/2  1/2  -1   3      -4.50981855        30001.384     1.000
                                                     27.576    -0.000

   8   3p3/2 -3/2  -2  14      -2.37379673        -4290.525    -1.000
   8   3p3/2 -1/2  -2   4      -2.38112827        -1190.896    -0.594
   8   3p1/2 -1/2   1   5      -2.47127522        -7822.018     0.594
   8   3p3/2  1/2  -2   4      -2.38991959         2105.095    -0.032
   8   3p1/2  1/2   1   4      -2.46244398         6901.597     0.032
   8   3p3/2  3/2  -2   3      -2.40170034         4296.763     1.000
                                                      0.017    -0.000

  ---------------------------------------------------------
                                                    -41.533
                                      (S)           -41.721
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002874


 *******************************************************************************
                                <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       -0.0319643040
                  INT       -0.0319643040     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003682809
                  INT       -0.0003682809     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000034317
                  INT        0.0000034317     RAT   1.0000000000
 IT   2  charge   DNS       -0.0389822681
                  INT       -0.0389822681     RAT   1.0000000000
 IT   2  spin     DNS       -0.0011648679
                  INT       -0.0011648679     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001961863
                  INT       -0.0001961863     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197209255
                  INT       -0.0197209255     RAT   1.0000000000
 IT   3  spin     DNS       -0.0031783275
                  INT       -0.0031783275     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000999716
                  INT       -0.0000999716     RAT   1.0000000000
 IT   4  charge   DNS        0.0003798396
                  INT        0.0003798396     RAT   1.0000000000
 IT   4  spin     DNS        0.0022229025
                  INT        0.0022229025     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000640687
                  INT       -0.0000640687     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321245324
                  INT       -0.0321245324     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003283608
                  INT       -0.0003283608     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000701
                  INT       -0.0000000701     RAT   1.0000000003
 IT   6  charge   DNS       -0.0418215337
                  INT       -0.0418215337     RAT   1.0000000000
 IT   6  spin     DNS       -0.0014614608
                  INT       -0.0014614608     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001706714
                  INT       -0.0001706714     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251498765
                  INT       -0.0251498765     RAT   1.0000000000
 IT   7  spin     DNS       -0.0035025696
                  INT       -0.0035025696     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000883317
                  INT       -0.0000883317     RAT   1.0000000000
 IT   8  charge   DNS       -0.0049034970
                  INT       -0.0049034970     RAT   1.0000000000
 IT   8  spin     DNS        0.0030561650
                  INT        0.0030561650     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001462530
                  INT       -0.0001462530     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0273731450
 <SCF>:     TOTDOSEF    33.5140687176  TOTDOSEFX   33.5140687176

 <CHRDNS>:  TOTNOS       9.0273731450  DQ           0.0273731450
 <CHRDNS>:  TOTDOS      33.5140687176  TOTDOSX     33.5140687176


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.02737314 els.
 E_F CORRECTION     -0.00081677
 NEW FERMI ENERGY    0.69945215


  33 E= 0.6995 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1937   1.0469    0.0018  -0.0018  -0.00000  0.00000    -4.87 s      0.09
  p    1.7169   1.5391   -0.0464  -0.0064   0.00129  0.00001     0.03 ns     0.00
  d    1.8107   0.3413   -0.0240   0.0022  -0.00621 -0.00009    -0.02 cor    0.09
  f    0.3852   0.0606   -0.0119   0.0007  -0.00138  0.00001   -0.01
 sum   4.1064   2.9878   -0.0804  -0.0053  -0.00629 -0.00007    -4.87 v+c   -4.78
 E_band         1.28597667 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2248   0.5607   -0.0030  -0.0017   0.00000  0.00000    -8.41 s      1.18
  p    2.6948   0.6887   -0.1496   0.0002   0.00182 -0.00005    -0.06 ns    -0.01
  d   15.1126   2.5956   -0.4287  -0.0202   0.02257 -0.00098    -0.15 cor    1.18
  f    0.4116   0.0672   -0.0126   0.0007  -0.00136  0.00002   -0.01
 sum  18.4438   3.9122   -0.5939  -0.0210   0.02303 -0.00102    -8.63 v+c   -7.45
 E_band         2.19668796 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2216   0.6022   -0.0024  -0.0020   0.00000  0.00000    -9.65 s      2.60
  p    2.5538   0.7515   -0.1393  -0.0010   0.00191 -0.00004    -0.03 ns    -0.01
  d   18.5104   3.5864   -0.3117  -0.0450   0.03374 -0.00025     0.07 cor    2.58
  f    0.3951   0.0640   -0.0122   0.0007  -0.00132  0.00002   -0.01
 sum  21.6809   5.0041   -0.4656  -0.0472   0.03434 -0.00027    -9.62 v+c   -7.04
 E_band         2.84630057 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2233   0.6336   -0.0033   0.0026   0.00000 -0.00000    16.59 s    -40.89
  p    2.5132   0.7895   -0.1490   0.0058   0.00221 -0.00009    -0.16 ns     0.19
  d   19.9205   4.5977   -1.1024   0.3009   0.16628 -0.00364    -2.62 cor  -40.71
  f    0.3799   0.0611   -0.0107   0.0009  -0.00125  0.00002   -0.01
 sum  23.0369   6.0818   -1.2654   0.3101   0.16724 -0.00371    13.79 v+c  -26.91
 E_band         3.48879030 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2100   1.0461    0.0023  -0.0018  -0.00000  0.00000    -4.95 s      0.09
  p    1.7033   1.5419   -0.0444  -0.0063   0.00122  0.00001     0.03 ns     0.00
  d    1.8844   0.3483   -0.0327   0.0023  -0.00661 -0.00011    -0.02 cor    0.09
  f    0.3828   0.0610   -0.0131   0.0008  -0.00143  0.00001   -0.01
 sum   4.1805   2.9974   -0.0879  -0.0050  -0.00682 -0.00009    -4.95 v+c   -4.87
 E_band         1.28379166 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2325   0.5590   -0.0029  -0.0017   0.00000  0.00000    -8.22 s      1.29
  p    2.6052   0.6978   -0.1424   0.0001   0.00175 -0.00005    -0.05 ns    -0.01
  d   14.4248   2.5952   -0.4178  -0.0218   0.02114 -0.00090    -0.13 cor    1.28
  f    0.4122   0.0675   -0.0140   0.0008  -0.00145  0.00001   -0.01
 sum  17.6746   3.9196   -0.5770  -0.0226   0.02144 -0.00093    -8.41 v+c   -7.13
 E_band         2.19022457 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2304   0.6002   -0.0023  -0.0019   0.00000  0.00000    -9.52 s      2.74
  p    2.4751   0.7595   -0.1322  -0.0011   0.00181 -0.00003    -0.02 ns    -0.01
  d   18.3391   3.5872   -0.2937  -0.0472   0.02918 -0.00020     0.09 cor    2.72
  f    0.3955   0.0643   -0.0135   0.0007  -0.00140  0.00001   -0.01
 sum  21.4401   5.0112   -0.4416  -0.0495   0.02958 -0.00023    -9.46 v+c   -6.74
 E_band         2.83886717 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6995 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2332   0.6309   -0.0032   0.0027   0.00000 -0.00000    17.14 s    -41.72
  p    2.4416   0.7961   -0.1416   0.0059   0.00209 -0.00009    -0.16 ns     0.19
  d   20.5251   4.5974   -0.8451   0.3165   0.16906 -0.00404    -2.85 cor  -41.53
  f    0.3801   0.0615   -0.0120   0.0009  -0.00132  0.00002   -0.01
 sum  23.5800   6.0860   -1.0019   0.3260   0.16983 -0.00411    14.12 v+c  -27.41
 E_band         3.48165104 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.5141   9.0000             0.1212           -0.00260
 E_band         4.90296217 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.987845695782989     
 <SCF>:   QEL    21.912239412811129     
 <SCF>:   QEL    23.004088023689292     
 <SCF>:   QEL    24.081818222323935     
 <SCF>:   QEL    12.997412864259157     
 <SCF>:   QEL    21.919585333758924     
 <SCF>:   QEL    23.011244250983943     
 <SCF>:   QEL    24.085958490960518     

          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  12.98785  -0.01215  -0.00000    1  -0.00165   0.00116
       2   721  22  21.91224  -0.08776  -0.00000    1  -0.00165   0.00116
       3   721  23  23.00409   0.00409   0.00000    1  -0.00165   0.00116
       4   721  24  24.08182   0.08182   0.00000    1  -0.00165   0.00116
       5   721  13  12.99741  -0.00259   0.00000    2   0.00165  -0.00116
       6   721  22  21.91959  -0.08041   0.00000    2   0.00165  -0.00116
       7   721  23  23.01124   0.01124  -0.00000    2   0.00165  -0.00116
       8   721  24  24.08596   0.08596  -0.00000    2   0.00165  -0.00116

     total energy       -3090.29790072

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750911
 *******************************************************************************

     rms-error for type  1:  V =  2.9312D-02     B =  7.3719D-04
     rms-error for type  2:  V =  1.3219D-02     B =  1.9229D-03
     rms-error for type  3:  V =  1.5890D-02     B =  3.6607D-03
     rms-error for type  4:  V =  3.5758D-02     B =  2.0441D-02
     rms-error for type  5:  V =  4.6313D-02     B =  7.1702D-04
     rms-error for type  6:  V =  1.5036D-02     B =  2.0550D-03
     rms-error for type  7:  V =  1.0482D-02     B =  3.8230D-03
     rms-error for type  8:  V =  6.5287D-02     B =  1.9407D-02
     iter.  12     average:  V =  6.5287D-02     B =  2.0441D-02

     execution time for last iteration        11.089 sec


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


 *******************************************************************************
  12 ERR 0.653E-01 0.204E-01 EF  0.69945 -0.00082 D  33.514 M   0.1212  -0.0026
     ETOT      -3090.29790072    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  =  -1.646

          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    -109.392105     2     2    core     -
          Al     1  13   2  s  1/2      -6.743684     2     4    core     -
          Al     1  13   2  p  1/2      -3.987905
          Al     1  13   2  p  3/2      -3.955554     6    10    core     -

          Ti     2  22   1  s  1/2    -355.647782     2     2    core     -
          Ti     2  22   2  s  1/2     -38.150407     2     4    core     -
          Ti     2  22   2  p  1/2     -31.707305
          Ti     2  22   2  p  3/2     -31.284236     6    10    core     -
          Ti     2  22   3  s  1/2      -3.378634     2    12    core     -
          Ti     2  22   3  p  1/2      -1.694140
          Ti     2  22   3  p  3/2      -1.645959     6    18    core     -

          V      3  23   1  s  1/2    -392.060494     2     2    core     -
          V      3  23   2  s  1/2     -43.006141     2     4    core     -
          V      3  23   2  p  1/2     -36.131821
          V      3  23   2  p  3/2     -35.611436     6    10    core     -
          V      3  23   3  s  1/2      -3.941477     2    12    core     -
          V      3  23   3  p  1/2      -2.084771
          V      3  23   3  p  3/2      -2.023241     6    18    core     -

          Cr     4  24   1  s  1/2    -430.249584     2     2    core     -
          Cr     4  24   2  s  1/2     -48.077593     2     4    core     -
          Cr     4  24   2  p  1/2     -40.768221
          Cr     4  24   2  p  3/2     -40.134441     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493513     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462778
          Cr     4  24   3  p  3/2      -2.385911     6    18    core     -

          Al     5  13   1  s  1/2    -109.396495     2     2    core     -
          Al     5  13   2  s  1/2      -6.747113     2     4    core     -
          Al     5  13   2  p  1/2      -3.991370
          Al     5  13   2  p  3/2      -3.959014     6    10    core     -

          Ti     6  22   1  s  1/2    -355.651052     2     2    core     -
          Ti     6  22   2  s  1/2     -38.154077     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710932
          Ti     6  22   2  p  3/2     -31.287865     6    10    core     -
          Ti     6  22   3  s  1/2      -3.381435     2    12    core     -
          Ti     6  22   3  p  1/2      -1.696705
          Ti     6  22   3  p  3/2      -1.648501     6    18    core     -

          V      7  23   1  s  1/2    -392.063358     2     2    core     -
          V      7  23   2  s  1/2     -43.009293     2     4    core     -
          V      7  23   2  p  1/2     -36.134937
          V      7  23   2  p  3/2     -35.614554     6    10    core     -
          V      7  23   3  s  1/2      -3.944207     2    12    core     -
          V      7  23   3  p  1/2      -2.087341
          V      7  23   3  p  3/2      -2.025793     6    18    core     -

          Cr     8  24   1  s  1/2    -430.251084     2     2    core     -
          Cr     8  24   2  s  1/2     -48.079193     2     4    core     -
          Cr     8  24   2  p  1/2     -40.769800
          Cr     8  24   2  p  3/2     -40.136022     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495171     2    12    core     -
          Cr     8  24   3  p  1/2      -2.464353
          Cr     8  24   3  p  3/2      -2.387477     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    -109.39213899      -345274.168    -0.997
   1   1s1/2  1/2  -1   2    -109.39207002       345274.276     0.997
                                                      0.108    -0.000

   1   2s1/2 -1/2  -1  12      -6.74372475       -23347.897    -1.000
   1   2s1/2  1/2  -1   3      -6.74364291        23347.882     1.000
                                                     -0.015    -0.000

   1   2p3/2 -3/2  -2  18      -3.95560329        -3546.601    -1.000
   1   2p3/2 -1/2  -2   4      -3.95557037        -1185.228    -0.330
   1   2p1/2 -1/2   1   5      -3.98788838        -6006.802     0.330
   1   2p3/2  1/2  -2   3      -3.95553752         1179.202     0.336
   1   2p1/2  1/2   1   3      -3.98792123         6012.817    -0.336
   1   2p3/2  3/2  -2   3      -3.95550474         3546.612     1.000
                                                      0.000     0.000

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


          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    -355.64778773     -1761363.426    -0.992
   2   1s1/2  1/2  -1   2    -355.64777643      1761363.406     0.992
                                                     -0.020    -0.000

   2   2s1/2 -1/2  -1   8     -38.15053667      -154145.589    -0.999
   2   2s1/2  1/2  -1   3     -38.15027813       154146.941     0.999
                                                      1.352    -0.000

   2   2p3/2 -3/2  -2  10     -31.28433943       -25850.099    -0.998
   2   2p3/2 -1/2  -2   3     -31.28427053        -8620.266    -0.332
   2   2p1/2 -1/2   1   5     -31.70727141       -45071.176     0.331
   2   2p3/2  1/2  -2   3     -31.28420166         8613.215     0.333
   2   2p1/2  1/2   1   3     -31.70733900        45077.993    -0.332
   2   2p3/2  3/2  -2   3     -31.28413281        25850.330     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37901270       -21241.924    -1.000
   2   3s1/2  1/2  -1   3      -3.37825581        21241.798     1.000
                                                     -0.126     0.000

   2   3p3/2 -3/2  -2  14      -1.64633475        -2970.600    -1.000
   2   3p3/2 -1/2  -2   4      -1.64608169        -1003.493    -0.319
   2   3p1/2 -1/2   1   5      -1.69401758        -5181.088     0.319
   2   3p3/2  1/2  -2   3      -1.64583128          977.484     0.347
   2   3p1/2  1/2   1   3      -1.69426826         5207.127    -0.347
   2   3p3/2  3/2  -2   3      -1.64558344         2970.563     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.197
                                      (S)             1.206
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000555

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.06050507     -2023743.263    -0.991
   3   1s1/2  1/2  -1   2    -392.06048248      2023743.349     0.991
                                                      0.086    -0.000

   3   2s1/2 -1/2  -1   7     -43.00646958      -180177.761    -0.998
   3   2s1/2  1/2  -1   3     -43.00581182       180181.265     0.998
                                                      3.505    -0.000

   3   2p3/2 -3/2  -2   9     -35.61169754       -30280.670    -0.998
   3   2p3/2 -1/2  -2   3     -35.61152285       -10102.182    -0.332
   3   2p1/2 -1/2   1   5     -36.13173546       -53013.704     0.331
   3   2p3/2  1/2  -2   3     -35.61134826        10085.154     0.334
   3   2p1/2  1/2   1   3     -36.13190658        53030.131    -0.333
   3   2p3/2  3/2  -2   3     -35.61117379        30281.263     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.94233794       -25413.911    -1.000
   3   3s1/2  1/2  -1   3      -3.94061654        25412.969     1.000
                                                     -0.942     0.000

   3   3p3/2 -3/2  -2  14      -2.02408695        -3604.545    -1.000
   3   3p3/2 -1/2  -2   4      -2.02351221        -1230.471    -0.308
   3   3p1/2 -1/2   1   5      -2.08449838        -6302.064     0.308
   3   3p3/2  1/2  -2   4      -2.02294812         1174.723     0.357
   3   3p1/2  1/2   1   4      -2.08506385         6358.022    -0.357
   3   3p3/2  3/2  -2   3      -2.02239412         3604.328     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.635
                                      (S)             2.649
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000511

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.24954620     -2312182.890    -0.990
   4   1s1/2  1/2  -1   2    -430.24962200      2312180.824     0.990
                                                     -2.065     0.000

   4   2s1/2 -1/2  -1   7     -48.07169925      -209185.894    -0.998
   4   2s1/2  1/2  -1   3     -48.08348851       209120.474     0.998
                                                    -65.420     0.000

   4   2p3/2 -3/2  -2   9     -40.12981896       -35201.464    -0.998
   4   2p3/2 -1/2  -2   4     -40.13287166       -11591.558    -0.345
   4   2p1/2 -1/2   1   5     -40.76975763       -62034.261     0.344
   4   2p3/2  1/2  -2   3     -40.13595320        11878.556     0.320
   4   2p1/2  1/2   1   3     -40.76674396        61758.478    -0.319
   4   2p3/2  3/2  -2   3     -40.13906444        35190.415     0.998
                                                      0.167     0.000

   4   3s1/2 -1/2  -1  11      -4.47956514       -29969.788    -1.000
   4   3s1/2  1/2  -1   3      -4.50746108        29996.707     1.000
                                                     26.920    -0.000

   4   3p3/2 -3/2  -2  14      -2.37233112        -4289.602    -1.000
   4   3p3/2 -1/2  -2   4      -2.37951093        -1192.862    -0.589
   4   3p1/2 -1/2   1   5      -2.46919876        -7817.934     0.589
   4   3p3/2  1/2  -2   4      -2.38809254         2081.364    -0.022
   4   3p1/2  1/2   1   4      -2.46057817         6923.358     0.022
   4   3p3/2  3/2  -2   3      -2.39949267         4295.693     1.000
                                                      0.017    -0.000

  ---------------------------------------------------------
                                                    -40.382
                                      (S)           -40.566
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002880

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39652944      -345274.704    -0.997
   5   1s1/2  1/2  -1   2    -109.39646081       345274.808     0.997
                                                      0.104    -0.000

   5   2s1/2 -1/2  -1  12      -6.74715401       -23349.928    -1.000
   5   2s1/2  1/2  -1   3      -6.74707290        23349.912     1.000
                                                     -0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.95906295        -3547.084    -1.000
   5   2p3/2 -1/2  -2   4      -3.95903036        -1185.359    -0.331
   5   2p1/2 -1/2   1   5      -3.99135343        -6007.642     0.330
   5   2p3/2  1/2  -2   3      -3.95899783         1179.393     0.336
   5   2p1/2  1/2   1   3      -3.99138595         6013.598    -0.336
   5   2p3/2  3/2  -2   3      -3.95896537         3547.095     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.089
                                      (S)             0.089
  *********************************************************


          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    -355.65105743     -1761362.973    -0.992
   6   1s1/2  1/2  -1   2    -355.65104557      1761362.961     0.992
                                                     -0.012    -0.000

   6   2s1/2 -1/2  -1   8     -38.15421658      -154145.202    -0.999
   6   2s1/2  1/2  -1   3     -38.15393722       154146.664     0.999
                                                      1.462    -0.000

   6   2p3/2 -3/2  -2  10     -31.28797675       -25849.971    -0.998
   6   2p3/2 -1/2  -2   3     -31.28790225        -8620.513    -0.332
   6   2p1/2 -1/2   1   5     -31.71089527       -45070.688     0.331
   6   2p3/2  1/2  -2   3     -31.28782778         8612.890     0.333
   6   2p1/2  1/2   1   3     -31.71096836        45078.059    -0.332
   6   2p3/2  3/2  -2   3     -31.28775333        25850.221     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38184476       -21246.994    -1.000
   6   3s1/2  1/2  -1   3      -3.38102576        21246.859     1.000
                                                     -0.135     0.000

   6   3p3/2 -3/2  -2  14      -1.64890715        -2971.762    -1.000
   6   3p3/2 -1/2  -2   4      -1.64863307        -1004.998    -0.318
   6   3p1/2 -1/2   1   5      -1.69657279        -5181.949     0.318
   6   3p3/2  1/2  -2   3      -1.64836208          976.854     0.348
   6   3p1/2  1/2   1   3      -1.69684407         5210.125    -0.348
   6   3p3/2  3/2  -2   3      -1.64809410         2971.723     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.306
                                      (S)             1.315
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000591

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.06336977     -2023742.986    -0.991
   7   1s1/2  1/2  -1   2    -392.06334688      2023743.080     0.991
                                                      0.094    -0.000

   7   2s1/2 -1/2  -1   7     -43.00963974      -180177.235    -0.998
   7   2s1/2  1/2  -1   3     -43.00894687       180180.931     0.998
                                                      3.696    -0.000

   7   2p3/2 -3/2  -2   9     -35.61483014       -30280.538    -0.998
   7   2p3/2 -1/2  -2   3     -35.61464617       -10102.596    -0.332
   7   2p1/2 -1/2   1   5     -36.13484737       -53013.064     0.331
   7   2p3/2  1/2  -2   3     -35.61446233        10084.665     0.334
   7   2p1/2  1/2   1   3     -36.13502756        53030.361    -0.333
   7   2p3/2  3/2  -2   3     -35.61427862        30281.164     0.998
                                                     -0.008    -0.000

   7   3s1/2 -1/2  -1  10      -3.94511357       -25417.574    -1.000
   7   3s1/2  1/2  -1   3      -3.94330116        25416.574     1.000
                                                     -0.999     0.000

   7   3p3/2 -3/2  -2  14      -2.02668357        -3605.442    -1.000
   7   3p3/2 -1/2  -2   4      -2.02607799        -1232.355    -0.307
   7   3p1/2 -1/2   1   5      -2.08705494        -6301.982     0.307
   7   3p3/2  1/2  -2   4      -2.02548423         1173.672     0.359
   7   3p1/2  1/2   1   4      -2.08765017         6360.888    -0.358
   7   3p3/2  3/2  -2   3      -2.02490162         3605.212     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.776
                                      (S)             2.791
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000523

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.25104475     -2312182.963    -0.990
   8   1s1/2  1/2  -1   2    -430.25112313      2312180.853     0.990
                                                     -2.109     0.000

   8   2s1/2 -1/2  -1   7     -48.07317575      -209186.159    -0.998
   8   2s1/2  1/2  -1   3     -48.08521174       209119.383     0.998
                                                    -66.776     0.000

   8   2p3/2 -3/2  -2   9     -40.13130257       -35201.499    -0.998
   8   2p3/2 -1/2  -2   4     -40.13441866       -11588.652    -0.346
   8   2p1/2 -1/2   1   5     -40.77136949       -62036.887     0.345
   8   2p3/2  1/2  -2   3     -40.13756481        11881.670     0.319
   8   2p1/2  1/2   1   3     -40.76829263        61755.318    -0.318
   8   2p3/2  3/2  -2   3     -40.14074192        35190.221     0.998
                                                      0.170     0.000

   8   3s1/2 -1/2  -1  11      -4.48093426       -29970.979    -1.000
   8   3s1/2  1/2  -1   3      -4.50940732        29998.446     1.000
                                                     27.467    -0.000

   8   3p3/2 -3/2  -2  14      -2.37361570        -4289.963    -1.000
   8   3p3/2 -1/2  -2   4      -2.38091067        -1191.255    -0.593
   8   3p1/2 -1/2   1   5      -2.47094107        -7820.449     0.593
   8   3p3/2  1/2  -2   4      -2.38965147         2099.248    -0.030
   8   3p1/2  1/2   1   4      -2.46216051         6906.259     0.030
   8   3p3/2  3/2  -2   3      -2.40134023         4296.177     1.000
                                                      0.017    -0.000

  ---------------------------------------------------------
                                                    -41.231
                                      (S)           -41.418
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002857


 *******************************************************************************
                                <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       -0.0318827584
                  INT       -0.0318827584     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003570872
                  INT       -0.0003570872     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000042705
                  INT        0.0000042705     RAT   1.0000000000
 IT   2  charge   DNS       -0.0395294114
                  INT       -0.0395294114     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010858987
                  INT       -0.0010858987     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001964654
                  INT       -0.0001964654     RAT   1.0000000000
 IT   3  charge   DNS       -0.0200293940
                  INT       -0.0200293940     RAT   1.0000000000
 IT   3  spin     DNS       -0.0031053640
                  INT       -0.0031053640     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001039923
                  INT       -0.0001039923     RAT   1.0000000000
 IT   4  charge   DNS        0.0004958420
                  INT        0.0004958420     RAT   1.0000000000
 IT   4  spin     DNS        0.0024366867
                  INT        0.0024366867     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000785036
                  INT       -0.0000785036     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320565616
                  INT       -0.0320565616     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003177190
                  INT       -0.0003177190     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000009877
                  INT        0.0000009877     RAT   1.0000000000
 IT   6  charge   DNS       -0.0422133873
                  INT       -0.0422133873     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013751500
                  INT       -0.0013751500     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001713055
                  INT       -0.0001713055     RAT   1.0000000000
 IT   7  charge   DNS       -0.0253560506
                  INT       -0.0253560506     RAT   1.0000000000
 IT   7  spin     DNS       -0.0034228311
                  INT       -0.0034228311     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000913610
                  INT       -0.0000913610     RAT   1.0000000000
 IT   8  charge   DNS       -0.0047470829
                  INT       -0.0047470829     RAT   1.0000000000
 IT   8  spin     DNS        0.0032375370
                  INT        0.0032375370     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001577007
                  INT       -0.0001577007     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9948047068
 <SCF>:     TOTDOSEF    33.7935495104  TOTDOSEFX   33.7935495104

 <CHRDNS>:  TOTNOS       8.9948047068  DQ          -0.0051952932
 <CHRDNS>:  TOTDOS      33.7935495104  TOTDOSX     33.7935495104


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00519529 els.
 E_F CORRECTION      0.00015374
 NEW FERMI ENERGY    0.69960589


  33 E= 0.6996 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1948   1.0468    0.0017  -0.0018  -0.00000  0.00000    -4.83 s      0.09
  p    1.7439   1.5391   -0.0466  -0.0064   0.00129  0.00001     0.03 ns     0.00
  d    1.8110   0.3414   -0.0241   0.0022  -0.00607 -0.00009    -0.02 cor    0.09
  f    0.3873   0.0606   -0.0119   0.0007  -0.00134  0.00001   -0.01
 sum   4.1370   2.9879   -0.0808  -0.0053  -0.00612 -0.00007    -4.83 v+c   -4.74
 E_band         1.28643726 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6996 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2274   0.5608   -0.0030  -0.0017   0.00000  0.00000    -8.36 s      1.21
  p    2.7336   0.6889   -0.1477   0.0002   0.00176 -0.00005    -0.06 ns    -0.01
  d   15.1929   2.5948   -0.4257  -0.0202   0.02067 -0.00097    -0.14 cor    1.20
  f    0.4141   0.0672   -0.0127   0.0007  -0.00132  0.00002   -0.01
 sum  18.5680   3.9117   -0.5891  -0.0210   0.02110 -0.00100    -8.57 v+c   -7.38
 E_band         2.19682559 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6996 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2239   0.6023   -0.0024  -0.0019   0.00000  0.00000    -9.62 s      2.65
  p    2.5936   0.7518   -0.1382  -0.0010   0.00187 -0.00004    -0.03 ns    -0.01
  d   18.6715   3.5859   -0.3171  -0.0451   0.03226 -0.00024     0.08 cor    2.64
  f    0.3975   0.0640   -0.0123   0.0007  -0.00129  0.00002   -0.01
 sum  21.8866   5.0041   -0.4700  -0.0474   0.03284 -0.00026    -9.58 v+c   -6.94
 E_band         2.84681392 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6996 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2256   0.6338   -0.0034   0.0025   0.00000 -0.00000    16.45 s    -40.57
  p    2.5533   0.7899   -0.1481   0.0058   0.00217 -0.00009    -0.16 ns     0.18
  d   20.1073   4.5974   -1.1210   0.2986   0.16568 -0.00362    -2.61 cor  -40.38
  f    0.3822   0.0612   -0.0108   0.0008  -0.00121  0.00002   -0.01
 sum  23.2684   6.0822   -1.2832   0.3077   0.16663 -0.00369    13.68 v+c  -26.70
 E_band         3.48960566 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6996 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2110   1.0460    0.0022  -0.0018  -0.00000  0.00000    -4.91 s      0.09
  p    1.7297   1.5417   -0.0446  -0.0063   0.00122  0.00001     0.03 ns     0.00
  d    1.8855   0.3483   -0.0323   0.0023  -0.00648 -0.00011    -0.02 cor    0.09
  f    0.3852   0.0611   -0.0131   0.0007  -0.00140  0.00001   -0.01
 sum   4.2114   2.9971   -0.0879  -0.0050  -0.00666 -0.00009    -4.91 v+c   -4.82
 E_band         1.28414584 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6996 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2349   0.5591   -0.0029  -0.0017   0.00000  0.00000    -8.17 s      1.32
  p    2.6430   0.6980   -0.1408   0.0000   0.00170 -0.00004    -0.05 ns    -0.01
  d   14.5000   2.5943   -0.4170  -0.0217   0.01957 -0.00089    -0.12 cor    1.31
  f    0.4150   0.0675   -0.0140   0.0008  -0.00141  0.00001   -0.01
 sum  17.7929   3.9189   -0.5747  -0.0226   0.01986 -0.00092    -8.36 v+c   -7.05
 E_band         2.19029386 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6996 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2327   0.6003   -0.0023  -0.0019   0.00000  0.00000    -9.48 s      2.79
  p    2.5136   0.7599   -0.1313  -0.0011   0.00177 -0.00003    -0.02 ns    -0.01
  d   18.4755   3.5861   -0.3027  -0.0473   0.02797 -0.00019     0.10 cor    2.78
  f    0.3981   0.0644   -0.0135   0.0007  -0.00137  0.00001   -0.01
 sum  21.6199   5.0107   -0.4498  -0.0496   0.02837 -0.00021    -9.42 v+c   -6.64
 E_band         2.83905304 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6996 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.6312   -0.0032   0.0027   0.00000 -0.00000    17.02 s    -41.42
  p    2.4801   0.7966   -0.1408   0.0058   0.00206 -0.00009    -0.16 ns     0.19
  d   20.6796   4.5983   -0.8671   0.3143   0.16803 -0.00401    -2.83 cor  -41.23
  f    0.3826   0.0615   -0.0120   0.0009  -0.00129  0.00002   -0.01
 sum  23.7778   6.0876   -1.0232   0.3237   0.16879 -0.00408    14.03 v+c  -27.20
 E_band         3.48313793 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7935   9.0000             0.1200           -0.00258
 E_band         4.90396558 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.987923793240947     
 <SCF>:   QEL    21.911691230668282     
 <SCF>:   QEL    23.004102909141750     
 <SCF>:   QEL    24.082204774934361     
 <SCF>:   QEL    12.997067016560788     
 <SCF>:   QEL    21.918918317598763     
 <SCF>:   QEL    23.010692512989436     
 <SCF>:   QEL    24.087585071034823     

          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  12.98792  -0.01208   0.00000    1  -0.00165   0.00116
       2   721  22  21.91169  -0.08831   0.00000    1  -0.00165   0.00116
       3   721  23  23.00410   0.00410  -0.00000    1  -0.00165   0.00116
       4   721  24  24.08220   0.08220   0.00000    1  -0.00165   0.00116
       5   721  13  12.99707  -0.00293   0.00000    2   0.00165  -0.00116
       6   721  22  21.91892  -0.08108  -0.00000    2   0.00165  -0.00116
       7   721  23  23.01069   0.01069  -0.00000    2   0.00165  -0.00116
       8   721  24  24.08759   0.08759  -0.00000    2   0.00165  -0.00116

     total energy       -3090.29788649

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750967
 *******************************************************************************

     rms-error for type  1:  V =  2.8479D-02     B =  7.1045D-04
     rms-error for type  2:  V =  9.3258D-03     B =  1.8794D-03
     rms-error for type  3:  V =  1.5271D-02     B =  3.5884D-03
     rms-error for type  4:  V =  3.1332D-02     B =  2.0177D-02
     rms-error for type  5:  V =  3.9897D-02     B =  6.9184D-04
     rms-error for type  6:  V =  8.9294D-03     B =  1.9977D-03
     rms-error for type  7:  V =  1.6020D-02     B =  3.7380D-03
     rms-error for type  8:  V =  4.5339D-02     B =  1.9166D-02
     iter.  13     average:  V =  4.5339D-02     B =  2.0177D-02

     execution time for last iteration        11.091 sec


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


 *******************************************************************************
  13 ERR 0.453E-01 0.202E-01 EF  0.69961  0.00015 D  33.794 M   0.1200  -0.0026
     ETOT      -3090.29788649    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  =  -1.647

          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    -109.392766     2     2    core     -
          Al     1  13   2  s  1/2      -6.745873     2     4    core     -
          Al     1  13   2  p  1/2      -3.989932
          Al     1  13   2  p  3/2      -3.957584     6    10    core     -

          Ti     2  22   1  s  1/2    -355.645859     2     2    core     -
          Ti     2  22   2  s  1/2     -38.150108     2     4    core     -
          Ti     2  22   2  p  1/2     -31.706803
          Ti     2  22   2  p  3/2     -31.283747     6    10    core     -
          Ti     2  22   3  s  1/2      -3.379234     2    12    core     -
          Ti     2  22   3  p  1/2      -1.694698
          Ti     2  22   3  p  3/2      -1.646516     6    18    core     -

          V      3  23   1  s  1/2    -392.057214     2     2    core     -
          V      3  23   2  s  1/2     -43.004827     2     4    core     -
          V      3  23   2  p  1/2     -36.130247
          V      3  23   2  p  3/2     -35.609880     6    10    core     -
          V      3  23   3  s  1/2      -3.941830     2    12    core     -
          V      3  23   3  p  1/2      -2.085121
          V      3  23   3  p  3/2      -2.023597     6    18    core     -

          Cr     4  24   1  s  1/2    -430.241639     2     2    core     -
          Cr     4  24   2  s  1/2     -48.073295     2     4    core     -
          Cr     4  24   2  p  1/2     -40.763420
          Cr     4  24   2  p  3/2     -40.129679     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493664     2    12    core     -
          Cr     4  24   3  p  1/2      -2.462968
          Cr     4  24   3  p  3/2      -2.386126     6    18    core     -

          Al     5  13   1  s  1/2    -109.396646     2     2    core     -
          Al     5  13   2  s  1/2      -6.748870     2     4    core     -
          Al     5  13   2  p  1/2      -3.992961
          Al     5  13   2  p  3/2      -3.960608     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649004     2     2    core     -
          Ti     6  22   2  s  1/2     -38.153643     2     4    core     -
          Ti     6  22   2  p  1/2     -31.710296
          Ti     6  22   2  p  3/2     -31.287242     6    10    core     -
          Ti     6  22   3  s  1/2      -3.381952     2    12    core     -
          Ti     6  22   3  p  1/2      -1.697187
          Ti     6  22   3  p  3/2      -1.648982     6    18    core     -

          V      7  23   1  s  1/2    -392.060028     2     2    core     -
          V      7  23   2  s  1/2     -43.007899     2     4    core     -
          V      7  23   2  p  1/2     -36.133286
          V      7  23   2  p  3/2     -35.612921     6    10    core     -
          V      7  23   3  s  1/2      -3.944502     2    12    core     -
          V      7  23   3  p  1/2      -2.087638
          V      7  23   3  p  3/2      -2.026096     6    18    core     -

          Cr     8  24   1  s  1/2    -430.243198     2     2    core     -
          Cr     8  24   2  s  1/2     -48.074913     2     4    core     -
          Cr     8  24   2  p  1/2     -40.765022
          Cr     8  24   2  p  3/2     -40.131282     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495323     2    12    core     -
          Cr     8  24   3  p  1/2      -2.464547
          Cr     8  24   3  p  3/2      -2.387695     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    -109.39280222      -345273.803    -0.997
   1   1s1/2  1/2  -1   2    -109.39273061       345273.916     0.997
                                                      0.113    -0.000

   1   2s1/2 -1/2  -1  12      -6.74591516       -23347.172    -1.000
   1   2s1/2  1/2  -1   3      -6.74583026        23347.157     1.000
                                                     -0.015    -0.000

   1   2p3/2 -3/2  -2  18      -3.95763494        -3546.397    -1.000
   1   2p3/2 -1/2  -2   4      -3.95760075        -1185.276    -0.330
   1   2p1/2 -1/2   1   5      -3.98991525        -6006.335     0.330
   1   2p3/2  1/2  -2   3      -3.95756665         1179.020     0.336
   1   2p1/2  1/2   1   3      -3.98994935         6012.580    -0.336
   1   2p3/2  3/2  -2   3      -3.95753261         3546.409     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.098
                                      (S)             0.098
  *********************************************************


          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    -355.64586503     -1761361.667    -0.992
   2   1s1/2  1/2  -1   2    -355.64585393      1761361.645     0.992
                                                     -0.022     0.000

   2   2s1/2 -1/2  -1   8     -38.15024751      -154142.584    -0.999
   2   2s1/2  1/2  -1   3     -38.14996862       154144.048     0.999
                                                      1.464    -0.000

   2   2p3/2 -3/2  -2  10     -31.28385857       -25849.383    -0.998
   2   2p3/2 -1/2  -2   3     -31.28378436        -8620.303    -0.332
   2   2p1/2 -1/2   1   5     -31.70676698       -45069.687     0.331
   2   2p3/2  1/2  -2   3     -31.28371017         8612.708     0.333
   2   2p1/2  1/2   1   3     -31.70683978        45077.028    -0.332
   2   2p3/2  3/2  -2   3     -31.28363602        25849.633     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964202       -21241.913    -1.000
   2   3s1/2  1/2  -1   3      -3.37882559        21241.775     1.000
                                                     -0.138     0.000

   2   3p3/2 -3/2  -2  14      -1.64692090        -2970.673    -1.000
   2   3p3/2 -1/2  -2   4      -1.64664777        -1004.585    -0.318
   2   3p1/2 -1/2   1   5      -1.69456597        -5180.126     0.318
   2   3p3/2  1/2  -2   3      -1.64637772          976.536     0.348
   2   3p1/2  1/2   1   3      -1.69483631         5208.209    -0.348
   2   3p3/2  3/2  -2   3      -1.64611065         2970.633     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.294
                                      (S)             1.304
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000597

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05722496     -2023741.085    -0.991
   3   1s1/2  1/2  -1   2    -392.05720210      2023741.178     0.991
                                                      0.092    -0.000

   3   2s1/2 -1/2  -1   7     -43.00518673      -180173.461    -0.998
   3   2s1/2  1/2  -1   3     -43.00446662       180177.308     0.998
                                                      3.847    -0.000

   3   2p3/2 -3/2  -2   9     -35.61016644       -30279.694    -0.998
   3   2p3/2 -1/2  -2   3     -35.60997538       -10102.666    -0.332
   3   2p1/2 -1/2   1   5     -36.13015371       -53011.288     0.331
   3   2p3/2  1/2  -2   3     -35.60978446        10084.044     0.334
   3   2p1/2  1/2   1   3     -36.13034083        53029.250    -0.333
   3   2p3/2  3/2  -2   3     -35.60959367        30280.345     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.94277080       -25412.030    -1.000
   3   3s1/2  1/2  -1   3      -3.94088911        25410.981     1.000
                                                     -1.049     0.000

   3   3p3/2 -3/2  -2  14      -2.02452176        -3604.236    -1.000
   3   3p3/2 -1/2  -2   4      -2.02389269        -1233.165    -0.306
   3   3p1/2 -1/2   1   5      -2.08482479        -6298.674     0.306
   3   3p3/2  1/2  -2   4      -2.02327639         1172.247     0.360
   3   3p1/2  1/2   1   4      -2.08544265         6359.827    -0.359
   3   3p3/2  3/2  -2   3      -2.02267209         3603.995     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.875
                                      (S)             2.890
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000555

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.24160591     -2312178.151    -0.990
   4   1s1/2  1/2  -1   2    -430.24167244      2312176.168     0.990
                                                     -1.982     0.000

   4   2s1/2 -1/2  -1   7     -48.06758424      -209175.785    -0.998
   4   2s1/2  1/2  -1   3     -48.07900607       209112.339     0.998
                                                    -63.445     0.000

   4   2p3/2 -3/2  -2   9     -40.12520220       -35199.340    -0.998
   4   2p3/2 -1/2  -2   4     -40.12815972       -11595.231    -0.345
   4   2p1/2 -1/2   1   5     -40.76490714       -62026.700     0.344
   4   2p3/2  1/2  -2   3     -40.13114431        11873.197     0.320
   4   2p1/2  1/2   1   3     -40.76198839        61759.612    -0.319
   4   2p3/2  3/2  -2   3     -40.13415673        35188.624     0.998
                                                      0.162     0.000

   4   3s1/2 -1/2  -1  11      -4.48016775       -29963.034    -1.000
   4   3s1/2  1/2  -1   3      -4.50716116        29989.377     1.000
                                                     26.343    -0.000

   4   3p3/2 -3/2  -2  14      -2.37298930        -4288.384    -1.000
   4   3p3/2 -1/2  -2   4      -2.37998513        -1195.403    -0.582
   4   3p1/2 -1/2   1   5      -2.46912974        -7812.615     0.582
   4   3p3/2  1/2  -2   4      -2.38831378         2053.264    -0.010
   4   3p1/2  1/2   1   4      -2.46076297         6948.811     0.010
   4   3p3/2  3/2  -2   3      -2.39926400         4294.342     1.000
                                                      0.015    -0.000

  ---------------------------------------------------------
                                                    -38.907
                                      (S)           -39.084
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002783

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39668187      -345274.297    -0.997
   5   1s1/2  1/2  -1   2    -109.39661062       345274.407     0.997
                                                      0.109    -0.000

   5   2s1/2 -1/2  -1  12      -6.74891232       -23349.069    -1.000
   5   2s1/2  1/2  -1   3      -6.74882818        23349.053     1.000
                                                     -0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.96065832        -3546.849    -1.000
   5   2p3/2 -1/2  -2   4      -3.96062447        -1185.396    -0.330
   5   2p1/2 -1/2   1   5      -3.99294373        -6007.123     0.330
   5   2p3/2  1/2  -2   3      -3.96059070         1179.201     0.336
   5   2p1/2  1/2   1   3      -3.99297749         6013.307    -0.336
   5   2p3/2  3/2  -2   3      -3.96055699         3546.860     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.094
                                      (S)             0.093
  *********************************************************


          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    -355.64900965     -1761361.243    -0.992
   6   1s1/2  1/2  -1   2    -355.64899796      1761361.230     0.992
                                                     -0.013    -0.000

   6   2s1/2 -1/2  -1   8     -38.15379380      -154142.182    -0.999
   6   2s1/2  1/2  -1   3     -38.15349302       154143.763     0.999
                                                      1.580    -0.000

   6   2p3/2 -3/2  -2  10     -31.28736235       -25849.253    -0.998
   6   2p3/2 -1/2  -2   3     -31.28728225        -8620.564    -0.332
   6   2p1/2 -1/2   1   5     -31.71025674       -45069.183     0.331
   6   2p3/2  1/2  -2   3     -31.28720218         8612.368     0.333
   6   2p1/2  1/2   1   3     -31.71033530        45077.107    -0.332
   6   2p3/2  3/2  -2   3     -31.28712214        25849.523     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38239252       -21246.773    -1.000
   6   3s1/2  1/2  -1   3      -3.38151094        21246.624     1.000
                                                     -0.149     0.000

   6   3p3/2 -3/2  -2  14      -1.64941965        -2971.788    -1.000
   6   3p3/2 -1/2  -2   4      -1.64912443        -1006.133    -0.317
   6   3p1/2 -1/2   1   5      -1.69704478        -5180.847     0.317
   6   3p3/2  1/2  -2   3      -1.64883281          975.844     0.349
   6   3p1/2  1/2   1   3      -1.69733672         5211.172    -0.349
   6   3p3/2  3/2  -2   3      -1.64854466         2971.745     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.408
                                      (S)             1.418
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000634

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.06003931     -2023740.861    -0.991
   7   1s1/2  1/2  -1   2    -392.06001614      2023740.962     0.991
                                                      0.101    -0.000

   7   2s1/2 -1/2  -1   7     -43.00827782      -180172.967    -0.998
   7   2s1/2  1/2  -1   3     -43.00751994       180177.020     0.998
                                                      4.053    -0.000

   7   2p3/2 -3/2  -2   9     -35.61322258       -30279.571    -0.998
   7   2p3/2 -1/2  -2   3     -35.61302155       -10103.118    -0.332
   7   2p1/2 -1/2   1   5     -36.13318798       -53010.634     0.331
   7   2p3/2  1/2  -2   3     -35.61282067        10083.525     0.334
   7   2p1/2  1/2   1   3     -36.13338485        53029.532    -0.333
   7   2p3/2  3/2  -2   3     -35.61261994        30280.258     0.998
                                                     -0.009    -0.000

   7   3s1/2 -1/2  -1  10      -3.94549134       -25415.530    -1.000
   7   3s1/2  1/2  -1   3      -3.94351192        25414.417     1.000
                                                     -1.112     0.000

   7   3p3/2 -3/2  -2  14      -2.02706912        -3605.096    -1.000
   7   3p3/2 -1/2  -2   4      -2.02640683        -1235.166    -0.305
   7   3p1/2 -1/2   1   5      -2.08732724        -6298.397     0.304
   7   3p3/2  1/2  -2   4      -2.02575867         1171.097     0.361
   7   3p1/2  1/2   1   4      -2.08797705         6362.715    -0.361
   7   3p3/2  3/2  -2   3      -2.02512376         3604.839     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.025
                                      (S)             3.042
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000567

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.24316322     -2312178.290    -0.990
   8   1s1/2  1/2  -1   2    -430.24323255      2312176.258     0.990
                                                     -2.031     0.000

   8   2s1/2 -1/2  -1   7     -48.06906373      -209176.219    -0.998
   8   2s1/2  1/2  -1   3     -48.08076246       209111.251     0.998
                                                    -64.968     0.000

   8   2p3/2 -3/2  -2   9     -40.12669673       -35199.409    -0.998
   8   2p3/2 -1/2  -2   4     -40.12972542       -11591.976    -0.345
   8   2p1/2 -1/2   1   5     -40.76654611       -62029.702     0.344
   8   2p3/2  1/2  -2   3     -40.13278250        11876.696     0.320
   8   2p1/2  1/2   1   3     -40.76355645        61756.121    -0.319
   8   2p3/2  3/2  -2   3     -40.13586880        35188.436     0.998
                                                      0.166     0.000

   8   3s1/2 -1/2  -1  11      -4.48150213       -29964.138    -1.000
   8   3s1/2  1/2  -1   3      -4.50914343        29991.100     1.000
                                                     26.962    -0.000

   8   3p3/2 -3/2  -2  14      -2.37424264        -4288.723    -1.000
   8   3p3/2 -1/2  -2   4      -2.38136962        -1193.415    -0.587
   8   3p1/2 -1/2   1   5      -2.47089343        -7815.493     0.587
   8   3p3/2  1/2  -2   4      -2.38987862         2073.083    -0.019
   8   3p1/2  1/2   1   4      -2.46234544         6929.742     0.019
   8   3p3/2  3/2  -2   3      -2.40114912         4294.820     1.000
                                                      0.014    -0.000

  ---------------------------------------------------------
                                                    -39.857
                                      (S)           -40.037
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002770


 *******************************************************************************
                                <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       -0.0319153638
                  INT       -0.0319153638     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003481689
                  INT       -0.0003481689     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000035033
                  INT        0.0000035033     RAT   1.0000000000
 IT   2  charge   DNS       -0.0392576198
                  INT       -0.0392576198     RAT   1.0000000000
 IT   2  spin     DNS       -0.0011169448
                  INT       -0.0011169448     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001873871
                  INT       -0.0001873871     RAT   1.0000000000
 IT   3  charge   DNS       -0.0198630829
                  INT       -0.0198630829     RAT   1.0000000000
 IT   3  spin     DNS       -0.0030876253
                  INT       -0.0030876253     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000944180
                  INT       -0.0000944180     RAT   1.0000000000
 IT   4  charge   DNS        0.0005086610
                  INT        0.0005086610     RAT   1.0000000000
 IT   4  spin     DNS        0.0022500266
                  INT        0.0022500266     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000674981
                  INT       -0.0000674981     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320801033
                  INT       -0.0320801033     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003107924
                  INT       -0.0003107924     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000002569
                  INT        0.0000002569     RAT   1.0000000000
 IT   6  charge   DNS       -0.0420168023
                  INT       -0.0420168023     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013900982
                  INT       -0.0013900982     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001630868
                  INT       -0.0001630868     RAT   1.0000000000
 IT   7  charge   DNS       -0.0252477225
                  INT       -0.0252477225     RAT   1.0000000000
 IT   7  spin     DNS       -0.0033813531
                  INT       -0.0033813531     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000830067
                  INT       -0.0000830067     RAT   1.0000000000
 IT   8  charge   DNS       -0.0047433341
                  INT       -0.0047433341     RAT   1.0000000000
 IT   8  spin     DNS        0.0030724723
                  INT        0.0030724723     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001452980
                  INT       -0.0001452980     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0104784955
 <SCF>:     TOTDOSEF    33.6555720753  TOTDOSEFX   33.6555720753

 <CHRDNS>:  TOTNOS       9.0104784955  DQ           0.0104784955
 <CHRDNS>:  TOTDOS      33.6555720753  TOTDOSX     33.6555720753


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.01047850 els.
 E_F CORRECTION     -0.00031135
 NEW FERMI ENERGY    0.69929454


  33 E= 0.6993 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1943   1.0471    0.0018  -0.0017  -0.00000  0.00000    -4.65 s      0.10
  p    1.7326   1.5391   -0.0434  -0.0062   0.00124  0.00001     0.03 ns     0.00
  d    1.8106   0.3412   -0.0231   0.0020  -0.00590 -0.00009    -0.02 cor    0.10
  f    0.3862   0.0606   -0.0113   0.0007  -0.00131  0.00001   -0.01
 sum   4.1237   2.9881   -0.0761  -0.0052  -0.00597 -0.00007    -4.64 v+c   -4.55
 E_band         1.28564571 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6993 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2264   0.5606   -0.0028  -0.0017   0.00000  0.00000    -8.12 s      1.30
  p    2.7166   0.6884   -0.1415   0.0001   0.00173 -0.00005    -0.06 ns    -0.01
  d   15.1623   2.5959   -0.4090  -0.0202   0.02108 -0.00092    -0.13 cor    1.29
  f    0.4128   0.0672   -0.0121   0.0007  -0.00130  0.00001   -0.01
 sum  18.5180   3.9121   -0.5653  -0.0211   0.02151 -0.00095    -8.32 v+c   -7.03
 E_band         2.19616363 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6993 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2229   0.6022   -0.0022  -0.0019   0.00000  0.00000    -9.45 s      2.89
  p    2.5760   0.7514   -0.1318  -0.0011   0.00182 -0.00004    -0.03 ns    -0.02
  d   18.5945   3.5866   -0.2939  -0.0457   0.03134 -0.00018     0.10 cor    2.87
  f    0.3963   0.0640   -0.0117   0.0007  -0.00126  0.00001   -0.01
 sum  21.7897   5.0043   -0.4396  -0.0481   0.03190 -0.00020    -9.39 v+c   -6.52
 E_band         2.84562930 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6993 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2246   0.6337   -0.0031   0.0024   0.00000 -0.00000    15.82 s    -39.08
  p    2.5355   0.7895   -0.1412   0.0054   0.00211 -0.00009    -0.15 ns     0.18
  d   20.0040   4.5981   -1.0629   0.2886   0.16003 -0.00349    -2.52 cor  -38.91
  f    0.3811   0.0611   -0.0102   0.0008  -0.00119  0.00002   -0.01
 sum  23.1452   6.0823   -1.2175   0.2973   0.16095 -0.00356    13.14 v+c  -25.77
 E_band         3.48815324 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6993 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   1.0460    0.0022  -0.0017  -0.00000  0.00000    -4.71 s      0.09
  p    1.7194   1.5411   -0.0417  -0.0061   0.00117  0.00001     0.03 ns     0.00
  d    1.8841   0.3480   -0.0312   0.0022  -0.00628 -0.00010    -0.02 cor    0.09
  f    0.3839   0.0610   -0.0125   0.0007  -0.00136  0.00001   -0.01
 sum   4.1981   2.9962   -0.0832  -0.0049  -0.00647 -0.00009    -4.71 v+c   -4.62
 E_band         1.28308245 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6993 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2339   0.5589   -0.0027  -0.0016   0.00000  0.00000    -7.95 s      1.42
  p    2.6261   0.6976   -0.1346  -0.0001   0.00166 -0.00004    -0.05 ns    -0.01
  d   14.4680   2.5948   -0.3977  -0.0217   0.01974 -0.00084    -0.12 cor    1.41
  f    0.4136   0.0675   -0.0134   0.0007  -0.00138  0.00001   -0.01
 sum  17.7416   3.9188   -0.5484  -0.0226   0.02002 -0.00087    -8.12 v+c   -6.71
 E_band         2.18925125 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6993 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2317   0.6002   -0.0021  -0.0019   0.00000  0.00000    -9.33 s      3.04
  p    2.4962   0.7595   -0.1250  -0.0012   0.00172 -0.00003    -0.02 ns    -0.02
  d   18.4061   3.5862   -0.2789  -0.0478   0.02708 -0.00014     0.11 cor    3.03
  f    0.3969   0.0643   -0.0129   0.0007  -0.00133  0.00001   -0.01
 sum  21.5308   5.0103   -0.4189  -0.0503   0.02747 -0.00016    -9.24 v+c   -6.22
 E_band         2.83747146 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6993 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2344   0.6311   -0.0029   0.0026   0.00000 -0.00000    16.45 s    -40.04
  p    2.4626   0.7963   -0.1341   0.0055   0.00199 -0.00008    -0.15 ns     0.18
  d   20.5844   4.5993   -0.8200   0.3051   0.16298 -0.00388    -2.74 cor  -39.86
  f    0.3814   0.0615   -0.0114   0.0008  -0.00126  0.00001   -0.01
 sum  23.6629   6.0881   -0.9685   0.3140   0.16371 -0.00395    13.55 v+c  -26.30
 E_band         3.48180108 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.6556   9.0000             0.1147           -0.00246
 E_band         4.90168272 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988079311735669     
 <SCF>:   QEL    21.912122846771595     
 <SCF>:   QEL    23.004267349890686     
 <SCF>:   QEL    24.082338044865544     
 <SCF>:   QEL    12.996186033600880     
 <SCF>:   QEL    21.918778893066357     
 <SCF>:   QEL    23.010283885914880     
 <SCF>:   QEL    24.088092741072231     

          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  12.98808  -0.01192   0.00000    1  -0.00144   0.00101
       2   721  22  21.91212  -0.08788  -0.00000    1  -0.00144   0.00101
       3   721  23  23.00427   0.00427   0.00000    1  -0.00144   0.00101
       4   721  24  24.08234   0.08234   0.00000    1  -0.00144   0.00101
       5   721  13  12.99619  -0.00381  -0.00000    2   0.00144  -0.00101
       6   721  22  21.91878  -0.08122  -0.00000    2   0.00144  -0.00101
       7   721  23  23.01028   0.01028   0.00000    2   0.00144  -0.00101
       8   721  24  24.08809   0.08809   0.00000    2   0.00144  -0.00101

     total energy       -3090.29793275

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750898
 *******************************************************************************

     rms-error for type  1:  V =  2.4195D-02     B =  5.7876D-04
     rms-error for type  2:  V =  9.5833D-03     B =  1.7114D-03
     rms-error for type  3:  V =  1.2717D-02     B =  3.2605D-03
     rms-error for type  4:  V =  2.8596D-02     B =  1.8912D-02
     rms-error for type  5:  V =  3.0300D-02     B =  5.7123D-04
     rms-error for type  6:  V =  8.7213D-03     B =  1.7947D-03
     rms-error for type  7:  V =  1.5645D-02     B =  3.3777D-03
     rms-error for type  8:  V =  3.4530D-02     B =  1.7949D-02
     iter.  14     average:  V =  3.4530D-02     B =  1.8912D-02

     execution time for last iteration        11.087 sec


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


 *******************************************************************************
  14 ERR 0.345E-01 0.189E-01 EF  0.69929 -0.00031 D  33.656 M   0.1147  -0.0025
     ETOT      -3090.29793275    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  =  -1.648

          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    -109.394829     2     2    core     -
          Al     1  13   2  s  1/2      -6.753582     2     4    core     -
          Al     1  13   2  p  1/2      -3.997047
          Al     1  13   2  p  3/2      -3.964707     6    10    core     -

          Ti     2  22   1  s  1/2    -355.637687     2     2    core     -
          Ti     2  22   2  s  1/2     -38.147894     2     4    core     -
          Ti     2  22   2  p  1/2     -31.703841
          Ti     2  22   2  p  3/2     -31.280833     6    10    core     -
          Ti     2  22   3  s  1/2      -3.380728     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696084
          Ti     2  22   3  p  3/2      -1.647902     6    18    core     -

          V      3  23   1  s  1/2    -392.044349     2     2    core     -
          V      3  23   2  s  1/2     -42.999116     2     4    core     -
          V      3  23   2  p  1/2     -36.123585
          V      3  23   2  p  3/2     -35.603284     6    10    core     -
          V      3  23   3  s  1/2      -3.942593     2    12    core     -
          V      3  23   3  p  1/2      -2.085914
          V      3  23   3  p  3/2      -2.024416     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212645     2     2    core     -
          Cr     4  24   2  s  1/2     -48.057313     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745638
          Cr     4  24   2  p  3/2     -40.112037     6    10    core     -
          Cr     4  24   3  s  1/2      -4.493975     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463445
          Cr     4  24   3  p  3/2      -2.386693     6    18    core     -

          Al     5  13   1  s  1/2    -109.397005     2     2    core     -
          Al     5  13   2  s  1/2      -6.755127     2     4    core     -
          Al     5  13   2  p  1/2      -3.998608
          Al     5  13   2  p  3/2      -3.966265     6    10    core     -

          Ti     6  22   1  s  1/2    -355.640535     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151087     2     4    core     -
          Ti     6  22   2  p  1/2     -31.706993
          Ti     6  22   2  p  3/2     -31.283988     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383233     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698379
          Ti     6  22   3  p  3/2      -1.650178     6    18    core     -

          V      7  23   1  s  1/2    -392.047198     2     2    core     -
          V      7  23   2  s  1/2     -43.002099     2     4    core     -
          V      7  23   2  p  1/2     -36.126549
          V      7  23   2  p  3/2     -35.606249     6    10    core     -
          V      7  23   3  s  1/2      -3.945182     2    12    core     -
          V      7  23   3  p  1/2      -2.088360
          V      7  23   3  p  3/2      -2.026846     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214494     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059064     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747394
          Cr     8  24   2  p  3/2     -40.113792     6    10    core     -
          Cr     8  24   3  s  1/2      -4.495658     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465053
          Cr     8  24   3  p  3/2      -2.388291     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    -109.39486961      -345272.462    -0.997
   1   1s1/2  1/2  -1   2    -109.39478913       345272.592     0.997
                                                      0.130    -0.000

   1   2s1/2 -1/2  -1  12      -6.75362935       -23344.363    -1.000
   1   2s1/2  1/2  -1   3      -6.75353415        23344.349     1.000
                                                     -0.015    -0.000

   1   2p3/2 -3/2  -2  18      -3.96476431        -3545.616    -1.000
   1   2p3/2 -1/2  -2   4      -3.96472586        -1185.410    -0.330
   1   2p1/2 -1/2   1   5      -3.99702751        -6004.601     0.330
   1   2p3/2  1/2  -2   3      -3.96468750         1178.374     0.336
   1   2p1/2  1/2   1   3      -3.99706585         6011.624    -0.336
   1   2p3/2  3/2  -2   3      -3.96464923         3545.629     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:  0.00000004

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63769224     -1761355.278    -0.992
   2   1s1/2  1/2  -1   2    -355.63768195      1761355.252     0.992
                                                     -0.026     0.000

   2   2s1/2 -1/2  -1   8     -38.14807135      -154131.319    -0.999
   2   2s1/2  1/2  -1   3     -38.14771758       154133.197     0.999
                                                      1.877    -0.000

   2   2p3/2 -3/2  -2  10     -31.28097372       -25846.718    -0.998
   2   2p3/2 -1/2  -2   3     -31.28087996        -8620.428    -0.332
   2   2p1/2 -1/2   1   5     -31.70379498       -45064.159     0.331
   2   2p3/2  1/2  -2   3     -31.28078623         8610.834     0.333
   2   2p1/2  1/2   1   3     -31.70388691        45073.428    -0.333
   2   2p3/2  3/2  -2   3     -31.28069254        25847.039     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38124636       -21240.493    -1.000
   2   3s1/2  1/2  -1   3      -3.38021059        21240.308     1.000
                                                     -0.185     0.000

   2   3p3/2 -3/2  -2  14      -1.64841614        -2970.636    -1.000
   2   3p3/2 -1/2  -2   4      -1.64806877        -1008.540    -0.314
   2   3p1/2 -1/2   1   5      -1.69591716        -5176.023     0.314
   2   3p3/2  1/2  -2   3      -1.64772637          972.969     0.352
   2   3p1/2  1/2   1   3      -1.69625995         5211.638    -0.352
   2   3p3/2  3/2  -2   3      -1.64738874         2970.583     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.654
                                      (S)             1.667
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000755

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04436107     -2023733.250    -0.991
   3   1s1/2  1/2  -1   2    -392.04433748      2023733.366     0.991
                                                      0.116    -0.000

   3   2s1/2 -1/2  -1   7     -42.99959264      -180157.545    -0.998
   3   2s1/2  1/2  -1   3     -42.99863880       180162.677     0.998
                                                      5.131    -0.000

   3   2p3/2 -3/2  -2   9     -35.60366267       -30276.104    -0.998
   3   2p3/2 -1/2  -2   3     -35.60341028       -10104.503    -0.331
   3   2p1/2 -1/2   1   5     -36.12346151       -53002.352     0.330
   3   2p3/2  1/2  -2   3     -35.60315812        10079.909     0.334
   3   2p1/2  1/2   1   3     -36.12370859        53026.065    -0.333
   3   2p3/2  3/2  -2   3     -35.60290620        30276.973     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.94383472       -25403.763    -1.000
   3   3s1/2  1/2  -1   3      -3.94135216        25402.308     1.000
                                                     -1.454     0.000

   3   3p3/2 -3/2  -2  14      -2.02563457        -3602.804    -1.000
   3   3p3/2 -1/2  -2   4      -2.02480026        -1243.349    -0.297
   3   3p1/2 -1/2   1   5      -2.08552818        -6285.320     0.297
   3   3p3/2  1/2  -2   4      -2.02398831         1163.044     0.368
   3   3p1/2  1/2   1   4      -2.08634227         6365.952    -0.368
   3   3p3/2  3/2  -2   3      -2.02319703         3602.467     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.772
                                      (S)             3.793
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000718

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21262879     -2312161.318    -0.990
   4   1s1/2  1/2  -1   2    -430.21266137      2312159.652     0.990
                                                     -1.666     0.000

   4   2s1/2 -1/2  -1   7     -48.05231387      -209139.137    -0.998
   4   2s1/2  1/2  -1   3     -48.06231284       209083.357     0.998
                                                    -55.781     0.000

   4   2p3/2 -3/2  -2   9     -40.10812338       -35191.669    -0.998
   4   2p3/2 -1/2  -2   4     -40.11071198       -11609.690    -0.343
   4   2p1/2 -1/2   1   5     -40.74693539       -61998.348     0.342
   4   2p3/2  1/2  -2   3     -40.11332131        11852.696     0.322
   4   2p1/2  1/2   1   3     -40.74438397        61764.904    -0.321
   4   2p3/2  3/2  -2   3     -40.11595188        35182.250     0.998
                                                      0.142     0.000

   4   3s1/2 -1/2  -1  11      -4.48222168       -29937.719    -1.000
   4   3s1/2  1/2  -1   3      -4.50572891        29961.773     1.000
                                                     24.055    -0.000

   4   3p3/2 -3/2  -2  14      -2.37526798        -4283.790    -1.000
   4   3p3/2 -1/2  -2   4      -2.38152617        -1207.631    -0.556
   4   3p1/2 -1/2   1   5      -2.46863017        -7789.884     0.556
   4   3p3/2  1/2  -2   4      -2.38885544         1948.216     0.037
   4   3p1/2  1/2   1   4      -2.46126624         7043.874    -0.037
   4   3p3/2  3/2  -2   3      -2.39811871         4289.222     1.000
                                                      0.007    -0.000

  ---------------------------------------------------------
                                                    -33.242
                                      (S)           -33.392
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002399

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39704497      -345272.828    -0.997
   5   1s1/2  1/2  -1   2    -109.39696493       345272.954     0.997
                                                      0.126    -0.000

   5   2s1/2 -1/2  -1  12      -6.75517375       -23345.824    -1.000
   5   2s1/2  1/2  -1   3      -6.75507941        23345.808     1.000
                                                     -0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.96632161        -3545.965    -1.000
   5   2p3/2 -1/2  -2   4      -3.96628354        -1185.491    -0.330
   5   2p1/2 -1/2   1   5      -3.99858899        -6005.221     0.330
   5   2p3/2  1/2  -2   3      -3.96624556         1178.525     0.336
   5   2p1/2  1/2   1   3      -3.99862695         6012.175    -0.336
   5   2p3/2  3/2  -2   3      -3.96620767         3545.978     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.111
                                      (S)             0.110
  *********************************************************


          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    -355.64054048     -1761354.970    -0.992
   6   1s1/2  1/2  -1   2    -355.64052955      1761354.954     0.992
                                                     -0.017    -0.000

   6   2s1/2 -1/2  -1   8     -38.15127620      -154130.916    -0.999
   6   2s1/2  1/2  -1   3     -38.15089695       154132.929     0.999
                                                      2.013    -0.000

   6   2p3/2 -3/2  -2  10     -31.28413848       -25846.595    -0.998
   6   2p3/2 -1/2  -2   3     -31.28403786        -8620.742    -0.332
   6   2p1/2 -1/2   1   5     -31.70694396       -45063.622     0.331
   6   2p3/2  1/2  -2   3     -31.28393728         8610.447     0.333
   6   2p1/2  1/2   1   3     -31.70704262        45073.570    -0.333
   6   2p3/2  3/2  -2   3     -31.28383675        25846.939     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38378838       -21244.762    -1.000
   6   3s1/2  1/2  -1   3      -3.38267725        21244.563     1.000
                                                     -0.200     0.000

   6   3p3/2 -3/2  -2  14      -1.65072879        -2971.618    -1.000
   6   3p3/2 -1/2  -2   4      -1.65035575        -1010.242    -0.313
   6   3p1/2 -1/2   1   5      -1.69820115        -5176.314     0.313
   6   3p3/2  1/2  -2   3      -1.64998844          972.085     0.353
   6   3p1/2  1/2   1   3      -1.69856888         5214.520    -0.353
   6   3p3/2  3/2  -2   3      -1.64962660         2971.560     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.784
                                      (S)             1.797
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000796

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04721010     -2023733.227    -0.991
   7   1s1/2  1/2  -1   2    -392.04718615      2023733.354     0.991
                                                      0.126    -0.000

   7   2s1/2 -1/2  -1   7     -43.00259937      -180157.239    -0.998
   7   2s1/2  1/2  -1   3     -43.00159825       180162.629     0.998
                                                      5.389    -0.000

   7   2p3/2 -3/2  -2   9     -35.60664640       -30276.028    -0.998
   7   2p3/2 -1/2  -2   3     -35.60638153       -10105.095    -0.331
   7   2p1/2 -1/2   1   5     -36.12641942       -53001.669     0.330
   7   2p3/2  1/2  -2   3     -35.60611692        10079.286     0.334
   7   2p1/2  1/2   1   3     -36.12667869        53026.553    -0.333
   7   2p3/2  3/2  -2   3     -35.60585257        30276.941     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.94648429       -25406.914    -1.000
   7   3s1/2  1/2  -1   3      -3.94388001        25405.376     1.000
                                                     -1.538     0.000

   7   3p3/2 -3/2  -2  14      -2.02812466        -3603.581    -1.000
   7   3p3/2 -1/2  -2   4      -2.02724848        -1245.797    -0.295
   7   3p1/2 -1/2   1   5      -2.08795718        -6284.420     0.295
   7   3p3/2  1/2  -2   4      -2.02639694         1161.569     0.369
   7   3p1/2  1/2   1   4      -2.08881098         6368.995    -0.369
   7   3p3/2  3/2  -2   3      -2.02556808         3603.224     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.957
                                      (S)             3.978
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000733

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21447573     -2312161.703    -0.990
   8   1s1/2  1/2  -1   2    -430.21451194      2312159.968     0.990
                                                     -1.735     0.000

   8   2s1/2 -1/2  -1   7     -48.05386871      -209140.248    -0.998
   8   2s1/2  1/2  -1   3     -48.06426054       209082.301     0.998
                                                    -57.946     0.000

   8   2p3/2 -3/2  -2   9     -40.10972428       -35191.870    -0.998
   8   2p3/2 -1/2  -2   4     -40.11241403       -11605.085    -0.344
   8   2p1/2 -1/2   1   5     -40.74874294       -62002.807     0.343
   8   2p3/2  1/2  -2   3     -40.11512617        11857.669     0.321
   8   2p1/2  1/2   1   3     -40.74609095        61760.157    -0.320
   8   2p3/2  3/2  -2   3     -40.11786127        35182.085     0.998
                                                      0.148     0.000

   8   3s1/2 -1/2  -1  11      -4.48344414       -29938.653    -1.000
   8   3s1/2  1/2  -1   3      -4.50787132        29963.602     1.000
                                                     24.949    -0.000

   8   3p3/2 -3/2  -2  14      -2.37641840        -4284.081    -1.000
   8   3p3/2 -1/2  -2   4      -2.38287366        -1203.780    -0.563
   8   3p1/2 -1/2   1   5      -2.47048941        -7794.628     0.563
   8   3p3/2  1/2  -2   4      -2.39046779         1974.894     0.025
   8   3p1/2  1/2   1   4      -2.46285934         7017.886    -0.025
   8   3p3/2  3/2  -2   3      -2.40016536         4289.716     1.000
                                                      0.007    -0.000

  ---------------------------------------------------------
                                                    -34.577
                                      (S)           -34.732
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002423


 *******************************************************************************
                                <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       -0.0319538676
                  INT       -0.0319538676     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003027279
                  INT       -0.0003027279     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000016634
                  INT        0.0000016634     RAT   1.0000000000
 IT   2  charge   DNS       -0.0389773958
                  INT       -0.0389773958     RAT   1.0000000000
 IT   2  spin     DNS       -0.0011265125
                  INT       -0.0011265125     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001546986
                  INT       -0.0001546986     RAT   1.0000000000
 IT   3  charge   DNS       -0.0196984783
                  INT       -0.0196984783     RAT   1.0000000000
 IT   3  spin     DNS       -0.0029266278
                  INT       -0.0029266278     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000646300
                  INT       -0.0000646300     RAT   1.0000000000
 IT   4  charge   DNS        0.0006580942
                  INT        0.0006580942     RAT   1.0000000000
 IT   4  spin     DNS        0.0018406637
                  INT        0.0018406637     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000437962
                  INT       -0.0000437962     RAT   1.0000000000
 IT   5  charge   DNS       -0.0321012862
                  INT       -0.0321012862     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002731579
                  INT       -0.0002731579     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000012210
                  INT       -0.0000012210     RAT   1.0000000000
 IT   6  charge   DNS       -0.0418350153
                  INT       -0.0418350153     RAT   1.0000000000
 IT   6  spin     DNS       -0.0013379047
                  INT       -0.0013379047     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001338198
                  INT       -0.0001338198     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251293079
                  INT       -0.0251293079     RAT   1.0000000000
 IT   7  spin     DNS       -0.0031323925
                  INT       -0.0031323925     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000563173
                  INT       -0.0000563173     RAT   1.0000000000
 IT   8  charge   DNS       -0.0045830303
                  INT       -0.0045830303     RAT   1.0000000000
 IT   8  spin     DNS        0.0027191020
                  INT        0.0027191020     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001137815
                  INT       -0.0001137815     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0303534978
 <SCF>:     TOTDOSEF    33.4716721601  TOTDOSEFX   33.4716721601

 <CHRDNS>:  TOTNOS       9.0303534978  DQ           0.0303534978
 <CHRDNS>:  TOTDOS      33.4716721601  TOTDOSX     33.4716721601


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.03035350 els.
 E_F CORRECTION     -0.00090684
 NEW FERMI ENERGY    0.69838770


  33 E= 0.6984 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1941   1.0482    0.0019  -0.0014  -0.00000  0.00000    -3.92 s      0.12
  p    1.7220   1.5396   -0.0325  -0.0055   0.00107  0.00001     0.03 ns     0.00
  d    1.8098   0.3408   -0.0197   0.0015  -0.00512 -0.00008    -0.02 cor    0.12
  f    0.3845   0.0605   -0.0094   0.0005  -0.00117  0.00001   -0.01
 sum   4.1104   2.9892   -0.0597  -0.0048  -0.00522 -0.00006    -3.92 v+c   -3.80
 E_band         1.28348901 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2255   0.5601   -0.0019  -0.0015   0.00000  0.00000    -7.22 s      1.67
  p    2.6970   0.6868   -0.1170  -0.0003   0.00155 -0.00004    -0.04 ns    -0.01
  d   15.1314   2.5962   -0.3453  -0.0202   0.02025 -0.00073    -0.10 cor    1.65
  f    0.4109   0.0671   -0.0099   0.0005  -0.00115  0.00001   -0.01
 sum  18.4648   3.9102   -0.4741  -0.0215   0.02064 -0.00076    -7.36 v+c   -5.71
 E_band         2.19235254 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2221   0.6019   -0.0014  -0.0018   0.00000  0.00000    -8.81 s      3.79
  p    2.5557   0.7501   -0.1076  -0.0015   0.00161 -0.00003    -0.01 ns    -0.02
  d   18.4973   3.5869   -0.2183  -0.0480   0.02629  0.00002     0.16 cor    3.77
  f    0.3946   0.0639   -0.0096   0.0005  -0.00112  0.00001   -0.01
 sum  21.6697   5.0029   -0.3368  -0.0508   0.02677  0.00000    -8.67 v+c   -4.90
 E_band         2.84096481 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2238   0.6336   -0.0022   0.0020   0.00000 -0.00000    13.38 s    -33.39
  p    2.5153   0.7883   -0.1154   0.0043   0.00184 -0.00007    -0.13 ns     0.15
  d   19.8396   4.6029   -0.8766   0.2503   0.13893 -0.00300    -2.17 cor  -33.24
  f    0.3795   0.0611   -0.0084   0.0006  -0.00106  0.00001   -0.01
 sum  22.9581   6.0859   -1.0026   0.2572   0.13972 -0.00306    11.08 v+c  -22.16
 E_band         3.48549336 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   1.0462    0.0022  -0.0014  -0.00000  0.00000    -3.95 s      0.11
  p    1.7113   1.5394   -0.0313  -0.0054   0.00100  0.00001     0.03 ns     0.00
  d    1.8807   0.3472   -0.0269   0.0016  -0.00538 -0.00009    -0.02 cor    0.11
  f    0.3820   0.0610   -0.0104   0.0005  -0.00119  0.00001   -0.01
 sum   4.1847   2.9938   -0.0664  -0.0046  -0.00557 -0.00008    -3.95 v+c   -3.84
 E_band         1.28000110 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2332   0.5583   -0.0018  -0.0014   0.00000  0.00000    -7.07 s      1.80
  p    2.6063   0.6961   -0.1107  -0.0005   0.00147 -0.00004    -0.04 ns    -0.01
  d   14.4324   2.5938   -0.3270  -0.0213   0.01844 -0.00066    -0.08 cor    1.78
  f    0.4116   0.0674   -0.0111   0.0005  -0.00121  0.00001   -0.01
 sum  17.6835   3.9156   -0.4505  -0.0227   0.01870 -0.00069    -7.19 v+c   -5.41
 E_band         2.18459091 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2309   0.6000   -0.0012  -0.0017   0.00000  0.00000    -8.71 s      3.98
  p    2.4757   0.7585   -0.1015  -0.0016   0.00150 -0.00002    -0.01 ns    -0.02
  d   18.3165   3.5863   -0.2035  -0.0499   0.02243  0.00006     0.18 cor    3.96
  f    0.3952   0.0643   -0.0107   0.0005  -0.00117  0.00001   -0.01
 sum  21.4182   5.0091   -0.3170  -0.0527   0.02275  0.00005    -8.55 v+c   -4.59
 E_band         2.83268120 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6984 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2336   0.6311   -0.0020   0.0022   0.00000 -0.00000    14.26 s    -34.73
  p    2.4421   0.7953   -0.1093   0.0044   0.00173 -0.00007    -0.12 ns     0.16
  d   20.4298   4.6054   -0.6766   0.2693   0.14372 -0.00338    -2.40 cor  -34.58
  f    0.3799   0.0614   -0.0095   0.0007  -0.00111  0.00001   -0.01
 sum  23.4854   6.0933   -0.7974   0.2766   0.14434 -0.00343    11.73 v+c  -22.84
 E_band         3.47982128 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.4717   9.0000             0.0941           -0.00200
 E_band         4.89473343 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.989199633494771     
 <SCF>:   QEL    21.910193900298587     
 <SCF>:   QEL    23.002919208557945     
 <SCF>:   QEL    24.085854002221140     
 <SCF>:   QEL    12.993758196963531     
 <SCF>:   QEL    21.915642699668705     
 <SCF>:   QEL    23.009074056367819     
 <SCF>:   QEL    24.093275138488092     

          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  12.98920  -0.01080   0.00000    1  -0.00101   0.00071
       2   721  22  21.91019  -0.08981  -0.00000    1  -0.00101   0.00071
       3   721  23  23.00292   0.00292   0.00000    1  -0.00101   0.00071
       4   721  24  24.08585   0.08585   0.00000    1  -0.00101   0.00071
       5   721  13  12.99376  -0.00624  -0.00000    2   0.00101  -0.00071
       6   721  22  21.91564  -0.08436  -0.00000    2   0.00101  -0.00071
       7   721  23  23.00907   0.00907  -0.00000    2   0.00101  -0.00071
       8   721  24  24.09328   0.09328  -0.00000    2   0.00101  -0.00071

     total energy       -3090.29805385

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750704
 *******************************************************************************

     rms-error for type  1:  V =  1.4276D-02     B =  3.7771D-04
     rms-error for type  2:  V =  1.8926D-02     B =  1.1408D-03
     rms-error for type  3:  V =  2.3940D-02     B =  2.0346D-03
     rms-error for type  4:  V =  2.2248D-02     B =  1.4211D-02
     rms-error for type  5:  V =  1.5930D-02     B =  4.4128D-04
     rms-error for type  6:  V =  2.4476D-02     B =  1.1037D-03
     rms-error for type  7:  V =  1.5180D-02     B =  2.0334D-03
     rms-error for type  8:  V =  4.5743D-02     B =  1.3422D-02
     iter.  15     average:  V =  4.5743D-02     B =  1.4211D-02

     execution time for last iteration        11.088 sec


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


 *******************************************************************************
  15 ERR 0.457E-01 0.142E-01 EF  0.69839 -0.00091 D  33.472 M   0.0941  -0.0020
     ETOT      -3090.29805385    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  =  -1.648

          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    -109.395402     2     2    core     -
          Al     1  13   2  s  1/2      -6.753550     2     4    core     -
          Al     1  13   2  p  1/2      -3.997069
          Al     1  13   2  p  3/2      -3.964728     6    10    core     -

          Ti     2  22   1  s  1/2    -355.639435     2     2    core     -
          Ti     2  22   2  s  1/2     -38.149023     2     4    core     -
          Ti     2  22   2  p  1/2     -31.705051
          Ti     2  22   2  p  3/2     -31.282038     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381149     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696478
          Ti     2  22   3  p  3/2      -1.648292     6    18    core     -

          V      3  23   1  s  1/2    -392.046724     2     2    core     -
          V      3  23   2  s  1/2     -43.000723     2     4    core     -
          V      3  23   2  p  1/2     -36.125299
          V      3  23   2  p  3/2     -35.604991     6    10    core     -
          V      3  23   3  s  1/2      -3.943090     2    12    core     -
          V      3  23   3  p  1/2      -2.086366
          V      3  23   3  p  3/2      -2.024859     6    18    core     -

          Cr     4  24   1  s  1/2    -430.216386     2     2    core     -
          Cr     4  24   2  s  1/2     -48.059805     2     4    core     -
          Cr     4  24   2  p  1/2     -40.748310
          Cr     4  24   2  p  3/2     -40.114695     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494462     2    12    core     -
          Cr     4  24   3  p  1/2      -2.463874
          Cr     4  24   3  p  3/2      -2.387106     6    18    core     -

          Al     5  13   1  s  1/2    -109.397957     2     2    core     -
          Al     5  13   2  s  1/2      -6.755419     2     4    core     -
          Al     5  13   2  p  1/2      -3.998959
          Al     5  13   2  p  3/2      -3.966614     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642384     2     2    core     -
          Ti     6  22   2  s  1/2     -38.152320     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708308
          Ti     6  22   2  p  3/2     -31.285297     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383728     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698844
          Ti     6  22   3  p  3/2      -1.650637     6    18    core     -

          V      7  23   1  s  1/2    -392.049542     2     2    core     -
          V      7  23   2  s  1/2     -43.003691     2     4    core     -
          V      7  23   2  p  1/2     -36.128246
          V      7  23   2  p  3/2     -35.607939     6    10    core     -
          V      7  23   3  s  1/2      -3.945664     2    12    core     -
          V      7  23   3  p  1/2      -2.088797
          V      7  23   3  p  3/2      -2.027274     6    18    core     -

          Cr     8  24   1  s  1/2    -430.218176     2     2    core     -
          Cr     8  24   2  s  1/2     -48.061517     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750023
          Cr     8  24   2  p  3/2     -40.116408     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496119     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465457
          Cr     8  24   3  p  3/2      -2.388680     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    -109.39544146      -345272.681    -0.997
   1   1s1/2  1/2  -1   2    -109.39536192       345272.810     0.997
                                                      0.128    -0.000

   1   2s1/2 -1/2  -1  12      -6.75359661       -23344.827    -1.000
   1   2s1/2  1/2  -1   3      -6.75350249        23344.812     1.000
                                                     -0.015    -0.000

   1   2p3/2 -3/2  -2  18      -3.96478530        -3545.735    -1.000
   1   2p3/2 -1/2  -2   4      -3.96474729        -1185.409    -0.330
   1   2p1/2 -1/2   1   5      -3.99705062        -6004.845     0.330
   1   2p3/2  1/2  -2   3      -3.96470937         1178.454     0.336
   1   2p1/2  1/2   1   3      -3.99708853         6011.787    -0.336
   1   2p3/2  3/2  -2   3      -3.96467154         3545.748     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.114
                                      (S)             0.114
  *********************************************************


          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    -355.63944010     -1761355.930    -0.992
   2   1s1/2  1/2  -1   2    -355.63942968      1761355.905     0.992
                                                     -0.025     0.000

   2   2s1/2 -1/2  -1   8     -38.14919730      -154132.677    -0.999
   2   2s1/2  1/2  -1   3     -38.14884943       154134.522     0.999
                                                      1.845    -0.000

   2   2p3/2 -3/2  -2  10     -31.28217593       -25847.020    -0.998
   2   2p3/2 -1/2  -2   3     -31.28208369        -8620.449    -0.332
   2   2p1/2 -1/2   1   5     -31.70500565       -45064.751     0.331
   2   2p3/2  1/2  -2   3     -31.28199149         8611.011     0.333
   2   2p1/2  1/2   1   3     -31.70509609        45073.870    -0.332
   2   2p3/2  3/2  -2   3     -31.28189932        25847.335     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38165876       -21241.764    -1.000
   2   3s1/2  1/2  -1   3      -3.38064009        21241.583     1.000
                                                     -0.181     0.000

   2   3p3/2 -3/2  -2  14      -1.64879772        -2970.894    -1.000
   2   3p3/2 -1/2  -2   4      -1.64845613        -1008.315    -0.314
   2   3p1/2 -1/2   1   5      -1.69631423        -5176.782     0.314
   2   3p3/2  1/2  -2   3      -1.64811936          973.330     0.352
   2   3p1/2  1/2   1   3      -1.69665138         5211.811    -0.352
   2   3p3/2  3/2  -2   3      -1.64778720         2970.841     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.626
                                      (S)             1.639
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000743

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04673554     -2023734.068    -0.991
   3   1s1/2  1/2  -1   2    -392.04671199      2023734.183     0.991
                                                      0.115    -0.000

   3   2s1/2 -1/2  -1   7     -43.00119203      -180159.499    -0.998
   3   2s1/2  1/2  -1   3     -43.00025462       180164.540     0.998
                                                      5.041    -0.000

   3   2p3/2 -3/2  -2   9     -35.60536299       -30276.520    -0.998
   3   2p3/2 -1/2  -2   3     -35.60511491       -10104.428    -0.331
   3   2p1/2 -1/2   1   5     -36.12517813       -53003.262     0.331
   3   2p3/2  1/2  -2   3     -35.60486705        10080.254     0.334
   3   2p1/2  1/2   1   3     -36.12542099        53026.572    -0.333
   3   2p3/2  3/2  -2   3     -35.60461943        30277.374     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.94430994       -25406.144    -1.000
   3   3s1/2  1/2  -1   3      -3.94186923        25404.718     1.000
                                                     -1.426     0.000

   3   3p3/2 -3/2  -2  14      -2.02605765        -3603.289    -1.000
   3   3p3/2 -1/2  -2   4      -2.02523771        -1242.759    -0.298
   3   3p1/2 -1/2   1   5      -2.08598643        -6286.926     0.298
   3   3p3/2  1/2  -2   4      -2.02443938         1163.804     0.367
   3   3p1/2  1/2   1   4      -2.08678686         6366.201    -0.367
   3   3p3/2  3/2  -2   3      -2.02366103         3602.960     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.710
                                      (S)             3.730
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000707

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21636816     -2312162.848    -0.990
   4   1s1/2  1/2  -1   2    -430.21640304      2312161.165     0.990
                                                     -1.683     0.000

   4   2s1/2 -1/2  -1   7     -48.05477182      -209142.767    -0.998
   4   2s1/2  1/2  -1   3     -48.06483907       209086.623     0.998
                                                    -56.144     0.000

   4   2p3/2 -3/2  -2   9     -40.11075371       -35192.414    -0.998
   4   2p3/2 -1/2  -2   4     -40.11336011       -11609.116    -0.343
   4   2p1/2 -1/2   1   5     -40.74961613       -62000.368     0.342
   4   2p3/2  1/2  -2   3     -40.11598753        11853.808     0.322
   4   2p1/2  1/2   1   3     -40.74704699        61765.300    -0.321
   4   2p3/2  3/2  -2   3     -40.11863649        35182.933     0.998
                                                      0.143     0.000

   4   3s1/2 -1/2  -1  11      -4.48262135       -29941.961    -1.000
   4   3s1/2  1/2  -1   3      -4.50630265        29966.090     1.000
                                                     24.129    -0.000

   4   3p3/2 -3/2  -2  14      -2.37559545        -4284.634    -1.000
   4   3p3/2 -1/2  -2   4      -2.38189199        -1207.109    -0.558
   4   3p1/2 -1/2   1   5      -2.46910717        -7792.192     0.558
   4   3p3/2  1/2  -2   4      -2.38927242         1953.540     0.035
   4   3p1/2  1/2   1   4      -2.46169195         7040.319    -0.035
   4   3p3/2  3/2  -2   3      -2.39861834         4290.084     1.000
                                                      0.008    -0.000

  ---------------------------------------------------------
                                                    -33.547
                                      (S)           -33.698
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002419

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39799675      -345273.078    -0.997
   5   1s1/2  1/2  -1   2    -109.39791764       345273.202     0.997
                                                      0.125    -0.000

   5   2s1/2 -1/2  -1  12      -6.75546573       -23346.379    -1.000
   5   2s1/2  1/2  -1   3      -6.75537247        23346.363     1.000
                                                     -0.016    -0.000

   5   2p3/2 -3/2  -2  18      -3.96667017        -3546.106    -1.000
   5   2p3/2 -1/2  -2   4      -3.96663255        -1185.497    -0.330
   5   2p1/2 -1/2   1   5      -3.99893989        -6005.501     0.330
   5   2p3/2  1/2  -2   3      -3.96659501         1178.612     0.336
   5   2p1/2  1/2   1   3      -3.99897742         6012.373    -0.336
   5   2p3/2  3/2  -2   3      -3.96655756         3546.119     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.109
                                      (S)             0.109
  *********************************************************


          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    -355.64238955     -1761355.612    -0.992
   6   1s1/2  1/2  -1   2    -355.64237849      1761355.596     0.992
                                                     -0.016    -0.000

   6   2s1/2 -1/2  -1   8     -38.15250641      -154132.286    -0.999
   6   2s1/2  1/2  -1   3     -38.15213349       154134.264     0.999
                                                      1.978    -0.000

   6   2p3/2 -3/2  -2  10     -31.28544500       -25846.898    -0.998
   6   2p3/2 -1/2  -2   3     -31.28534602        -8620.758    -0.332
   6   2p1/2 -1/2   1   5     -31.70825919       -45064.222     0.331
   6   2p3/2  1/2  -2   3     -31.28524709         8610.630     0.333
   6   2p1/2  1/2   1   3     -31.70835624        45074.007    -0.333
   6   2p3/2  3/2  -2   3     -31.28514820        25847.236     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38427423       -21246.157    -1.000
   6   3s1/2  1/2  -1   3      -3.38318142        21245.961     1.000
                                                     -0.195     0.000

   6   3p3/2 -3/2  -2  14      -1.65117905        -2971.904    -1.000
   6   3p3/2 -1/2  -2   4      -1.65081222        -1010.004    -0.313
   6   3p1/2 -1/2   1   5      -1.69866815        -5177.146     0.313
   6   3p3/2  1/2  -2   3      -1.65045093          972.473     0.353
   6   3p1/2  1/2   1   3      -1.69902985         5214.724    -0.353
   6   3p3/2  3/2  -2   3      -1.65009494         2971.848     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.754
                                      (S)             1.767
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000784

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04955426     -2023734.024    -0.991
   7   1s1/2  1/2  -1   2    -392.04953037      2023734.148     0.991
                                                      0.125    -0.000

   7   2s1/2 -1/2  -1   7     -43.00418241      -180159.169    -0.998
   7   2s1/2  1/2  -1   3     -43.00319863       180164.463     0.998
                                                      5.295    -0.000

   7   2p3/2 -3/2  -2   9     -35.60832891       -30276.439    -0.998
   7   2p3/2 -1/2  -2   3     -35.60806858       -10105.007    -0.331
   7   2p1/2 -1/2   1   5     -36.12811857       -53002.580     0.330
   7   2p3/2  1/2  -2   3     -35.60780851        10079.640     0.334
   7   2p1/2  1/2   1   3     -36.12837340        53027.038    -0.333
   7   2p3/2  3/2  -2   3     -35.60754869        30277.336     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.94694424       -25409.326    -1.000
   7   3s1/2  1/2  -1   3      -3.94438410        25407.819     1.000
                                                     -1.508     0.000

   7   3p3/2 -3/2  -2  14      -2.02853119        -3604.074    -1.000
   7   3p3/2 -1/2  -2   4      -2.02767020        -1245.165    -0.296
   7   3p1/2 -1/2   1   5      -2.08840041        -6286.084     0.296
   7   3p3/2  1/2  -2   4      -2.02683300         1162.361     0.369
   7   3p1/2  1/2   1   4      -2.08923982         6369.228    -0.369
   7   3p3/2  3/2  -2   3      -2.02601774         3603.725     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.891
                                      (S)             3.912
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000721

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21815726     -2312163.206    -0.990
   8   1s1/2  1/2  -1   2    -430.21819572      2312161.456     0.990
                                                     -1.750     0.000

   8   2s1/2 -1/2  -1   7     -48.05629019      -209143.816    -0.998
   8   2s1/2  1/2  -1   3     -48.06674371       209085.543     0.998
                                                    -58.273     0.000

   8   2p3/2 -3/2  -2   9     -40.11231523       -35192.603    -0.998
   8   2p3/2 -1/2  -2   4     -40.11502108       -11604.586    -0.344
   8   2p1/2 -1/2   1   5     -40.75138067       -62004.735     0.343
   8   2p3/2  1/2  -2   3     -40.11774959        11858.695     0.321
   8   2p1/2  1/2   1   3     -40.74871265        61760.616    -0.320
   8   2p3/2  3/2  -2   3     -40.12050133        35182.762     0.998
                                                      0.149     0.000

   8   3s1/2 -1/2  -1  11      -4.48382663       -29942.898    -1.000
   8   3s1/2  1/2  -1   3      -4.50841253        29967.905     1.000
                                                     25.007    -0.000

   8   3p3/2 -3/2  -2  14      -2.37672812        -4284.927    -1.000
   8   3p3/2 -1/2  -2   4      -2.38321789        -1203.373    -0.565
   8   3p1/2 -1/2   1   5      -2.47093755        -7796.817     0.564
   8   3p3/2  1/2  -2   4      -2.39085836         1979.845     0.023
   8   3p1/2  1/2   1   4      -2.46326104         7014.704    -0.022
   8   3p3/2  3/2  -2   3      -2.40063231         4290.575     1.000
                                                      0.008    -0.000

  ---------------------------------------------------------
                                                    -34.860
                                      (S)           -35.016
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002441


 *******************************************************************************
                                <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       -0.0318853832
                  INT       -0.0318853832     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003002029
                  INT       -0.0003002029     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000023920
                  INT        0.0000023920     RAT   1.0000000000
 IT   2  charge   DNS       -0.0393622668
                  INT       -0.0393622668     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010792111
                  INT       -0.0010792111     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001587257
                  INT       -0.0001587257     RAT   1.0000000000
 IT   3  charge   DNS       -0.0198949569
                  INT       -0.0198949569     RAT   1.0000000000
 IT   3  spin     DNS       -0.0029033164
                  INT       -0.0029033164     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000701127
                  INT       -0.0000701127     RAT   1.0000000000
 IT   4  charge   DNS        0.0007598811
                  INT        0.0007598811     RAT   1.0000000000
 IT   4  spin     DNS        0.0020013367
                  INT        0.0020013367     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000545070
                  INT       -0.0000545070     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320460576
                  INT       -0.0320460576     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002698573
                  INT       -0.0002698573     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000004359
                  INT       -0.0000004359     RAT   0.9999999999
 IT   6  charge   DNS       -0.0420989522
                  INT       -0.0420989522     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012971683
                  INT       -0.0012971683     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001373213
                  INT       -0.0001373213     RAT   1.0000000000
 IT   7  charge   DNS       -0.0252704853
                  INT       -0.0252704853     RAT   1.0000000000
 IT   7  spin     DNS       -0.0031167335
                  INT       -0.0031167335     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000607629
                  INT       -0.0000607629     RAT   1.0000000000
 IT   8  charge   DNS       -0.0045002334
                  INT       -0.0045002334     RAT   1.0000000000
 IT   8  spin     DNS        0.0028628341
                  INT        0.0028628341     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001245398
                  INT       -0.0001245398     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0064218858
 <SCF>:     TOTDOSEF    33.7185261972  TOTDOSEFX   33.7185261972

 <CHRDNS>:  TOTNOS       9.0064218858  DQ           0.0064218858
 <CHRDNS>:  TOTDOS      33.7185261972  TOTDOSX     33.7185261972


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00642189 els.
 E_F CORRECTION     -0.00019046
 NEW FERMI ENERGY    0.69819725


  33 E= 0.6982 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1951   1.0483    0.0018  -0.0014  -0.00000  0.00000    -3.96 s      0.11
  p    1.7444   1.5396   -0.0337  -0.0055   0.00109  0.00001     0.03 ns     0.00
  d    1.8101   0.3407   -0.0200   0.0016  -0.00513 -0.00008    -0.02 cor    0.11
  f    0.3863   0.0605   -0.0096   0.0005  -0.00116  0.00001   -0.01
 sum   4.1358   2.9891   -0.0614  -0.0048  -0.00521 -0.00006    -3.96 v+c   -3.84
 E_band         1.28294099 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2278   0.5600   -0.0020  -0.0015   0.00000  0.00000    -7.26 s      1.64
  p    2.7274   0.6865   -0.1180  -0.0003   0.00153 -0.00004    -0.05 ns    -0.01
  d   15.2034   2.5971   -0.3502  -0.0202   0.01930 -0.00074    -0.10 cor    1.63
  f    0.4129   0.0671   -0.0102   0.0005  -0.00115  0.00001   -0.01
 sum  18.5714   3.9107   -0.4804  -0.0214   0.01968 -0.00077    -7.41 v+c   -5.79
 E_band         2.19201542 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2242   0.6018   -0.0015  -0.0018   0.00000  0.00000    -8.84 s      3.73
  p    2.5882   0.7497   -0.1092  -0.0015   0.00160 -0.00003    -0.02 ns    -0.02
  d   18.6352   3.5881   -0.2292  -0.0478   0.02604  0.00001     0.16 cor    3.71
  f    0.3964   0.0639   -0.0098   0.0005  -0.00112  0.00001   -0.01
 sum  21.8441   5.0035   -0.3497  -0.0506   0.02652 -0.00001    -8.70 v+c   -4.99
 E_band         2.84063376 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2259   0.6333   -0.0023   0.0021   0.00000 -0.00000    13.52 s    -33.70
  p    2.5490   0.7875   -0.1172   0.0043   0.00185 -0.00007    -0.13 ns     0.15
  d   20.0093   4.6030   -0.9072   0.2525   0.14105 -0.00303    -2.19 cor  -33.55
  f    0.3812   0.0611   -0.0086   0.0006  -0.00105  0.00001   -0.01
 sum  23.1654   6.0849   -1.0353   0.2596   0.14185 -0.00309    11.19 v+c  -22.36
 E_band         3.48426095 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2115   1.0465    0.0022  -0.0015  -0.00000  0.00000    -3.99 s      0.11
  p    1.7326   1.5398   -0.0324  -0.0054   0.00102  0.00001     0.03 ns     0.00
  d    1.8823   0.3472   -0.0271   0.0017  -0.00541 -0.00009    -0.02 cor    0.11
  f    0.3840   0.0609   -0.0106   0.0006  -0.00119  0.00001   -0.01
 sum   4.2104   2.9945   -0.0679  -0.0046  -0.00558 -0.00008    -3.99 v+c   -3.88
 E_band         1.27964950 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2353   0.5583   -0.0019  -0.0014   0.00000  0.00000    -7.11 s      1.77
  p    2.6360   0.6958   -0.1119  -0.0004   0.00146 -0.00004    -0.04 ns    -0.01
  d   14.5014   2.5953   -0.3336  -0.0213   0.01773 -0.00067    -0.08 cor    1.75
  f    0.4138   0.0674   -0.0113   0.0006  -0.00121  0.00001   -0.01
 sum  17.7865   3.9169   -0.4587  -0.0226   0.01799 -0.00070    -7.23 v+c   -5.48
 E_band         2.18471330 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.5998   -0.0014  -0.0018   0.00000  0.00000    -8.73 s      3.91
  p    2.5073   0.7579   -0.1031  -0.0015   0.00150 -0.00002    -0.01 ns    -0.02
  d   18.4371   3.5871   -0.2159  -0.0497   0.02225  0.00005     0.17 cor    3.89
  f    0.3972   0.0643   -0.0109   0.0005  -0.00117  0.00001   -0.01
 sum  21.5745   5.0091   -0.3314  -0.0525   0.02258  0.00003    -8.58 v+c   -4.69
 E_band         2.83205037 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6982 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2357   0.6308   -0.0022   0.0022   0.00000 -0.00000    14.38 s    -35.02
  p    2.4748   0.7945   -0.1112   0.0045   0.00174 -0.00007    -0.13 ns     0.16
  d   20.5824   4.6047   -0.7034   0.2714   0.14542 -0.00341    -2.42 cor  -34.86
  f    0.3817   0.0614   -0.0097   0.0007  -0.00111  0.00001   -0.01
 sum  23.6746   6.0914   -0.8264   0.2789   0.14605 -0.00347    11.83 v+c  -23.03
 E_band         3.47812898 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7185   9.0000             0.0954           -0.00204
 E_band         4.89348817 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.989099963673032     
 <SCF>:   QEL    21.910665787483342     
 <SCF>:   QEL    23.003499582177806     
 <SCF>:   QEL    24.084879795369400     
 <SCF>:   QEL    12.994456587178391     
 <SCF>:   QEL    21.916867629020899     
 <SCF>:   QEL    23.009061834085006     
 <SCF>:   QEL    24.091401233448561     

          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  12.98910  -0.01090   0.00000    1  -0.00103   0.00073
       2   721  22  21.91067  -0.08933  -0.00000    1  -0.00103   0.00073
       3   721  23  23.00350   0.00350  -0.00000    1  -0.00103   0.00073
       4   721  24  24.08488   0.08488  -0.00000    1  -0.00103   0.00073
       5   721  13  12.99446  -0.00554  -0.00000    2   0.00103  -0.00073
       6   721  22  21.91687  -0.08313  -0.00000    2   0.00103  -0.00073
       7   721  23  23.00906   0.00906  -0.00000    2   0.00103  -0.00073
       8   721  24  24.09140   0.09140  -0.00000    2   0.00103  -0.00073

     total energy       -3090.29802220

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750626
 *******************************************************************************

     rms-error for type  1:  V =  1.6686D-02     B =  3.5574D-04
     rms-error for type  2:  V =  1.1993D-02     B =  1.1429D-03
     rms-error for type  3:  V =  1.7662D-02     B =  2.0862D-03
     rms-error for type  4:  V =  8.8104D-03     B =  1.4457D-02
     rms-error for type  5:  V =  1.0390D-02     B =  4.1562D-04
     rms-error for type  6:  V =  9.0009D-03     B =  1.1187D-03
     rms-error for type  7:  V =  1.6726D-02     B =  2.0957D-03
     rms-error for type  8:  V =  2.0269D-02     B =  1.3653D-02
     iter.  16     average:  V =  2.0269D-02     B =  1.4457D-02

     execution time for last iteration        11.088 sec


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


 *******************************************************************************
  16 ERR 0.203E-01 0.145E-01 EF  0.69820 -0.00019 D  33.719 M   0.0954  -0.0020
     ETOT      -3090.29802220    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  =  -1.649

          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    -109.395748     2     2    core     -
          Al     1  13   2  s  1/2      -6.754465     2     4    core     -
          Al     1  13   2  p  1/2      -3.997921
          Al     1  13   2  p  3/2      -3.965581     6    10    core     -

          Ti     2  22   1  s  1/2    -355.638863     2     2    core     -
          Ti     2  22   2  s  1/2     -38.149004     2     4    core     -
          Ti     2  22   2  p  1/2     -31.704961
          Ti     2  22   2  p  3/2     -31.281952     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381464     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696777
          Ti     2  22   3  p  3/2      -1.648592     6    18    core     -

          V      3  23   1  s  1/2    -392.045834     2     2    core     -
          V      3  23   2  s  1/2     -43.000443     2     4    core     -
          V      3  23   2  p  1/2     -36.124938
          V      3  23   2  p  3/2     -35.604635     6    10    core     -
          V      3  23   3  s  1/2      -3.943314     2    12    core     -
          V      3  23   3  p  1/2      -2.086585
          V      3  23   3  p  3/2      -2.025080     6    18    core     -

          Cr     4  24   1  s  1/2    -430.214243     2     2    core     -
          Cr     4  24   2  s  1/2     -48.058717     2     4    core     -
          Cr     4  24   2  p  1/2     -40.747076
          Cr     4  24   2  p  3/2     -40.113472     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464078
          Cr     4  24   3  p  3/2      -2.387316     6    18    core     -

          Al     5  13   1  s  1/2    -109.398372     2     2    core     -
          Al     5  13   2  s  1/2      -6.756386     2     4    core     -
          Al     5  13   2  p  1/2      -3.999862
          Al     5  13   2  p  3/2      -3.967518     6    10    core     -

          Ti     6  22   1  s  1/2    -355.641842     2     2    core     -
          Ti     6  22   2  s  1/2     -38.152320     2     4    core     -
          Ti     6  22   2  p  1/2     -31.708239
          Ti     6  22   2  p  3/2     -31.285232     6    10    core     -
          Ti     6  22   3  s  1/2      -3.384044     2    12    core     -
          Ti     6  22   3  p  1/2      -1.699144
          Ti     6  22   3  p  3/2      -1.650937     6    18    core     -

          V      7  23   1  s  1/2    -392.048741     2     2    core     -
          V      7  23   2  s  1/2     -43.003482     2     4    core     -
          V      7  23   2  p  1/2     -36.127958
          V      7  23   2  p  3/2     -35.607656     6    10    core     -
          V      7  23   3  s  1/2      -3.945923     2    12    core     -
          V      7  23   3  p  1/2      -2.089049
          V      7  23   3  p  3/2      -2.027527     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216091     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060468     2     4    core     -
          Cr     8  24   2  p  1/2     -40.748831
          Cr     8  24   2  p  3/2     -40.115227     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496328     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465664
          Cr     8  24   3  p  3/2      -2.388892     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    -109.39578818      -345272.604    -0.997
   1   1s1/2  1/2  -1   2    -109.39570840       345272.733     0.997
                                                      0.129    -0.000

   1   2s1/2 -1/2  -1  12      -6.75451210       -23344.556    -1.000
   1   2s1/2  1/2  -1   3      -6.75441772        23344.542     1.000
                                                     -0.014    -0.000

   1   2p3/2 -3/2  -2  18      -3.96563763        -3545.660    -1.000
   1   2p3/2 -1/2  -2   4      -3.96559950        -1185.395    -0.330
   1   2p1/2 -1/2   1   5      -3.99790187        -6004.704     0.330
   1   2p3/2  1/2  -2   3      -3.96556145         1178.417     0.336
   1   2p1/2  1/2   1   3      -3.99793990         6011.669    -0.336
   1   2p3/2  3/2  -2   3      -3.96552350         3545.673     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.115
                                      (S)             0.115
  *********************************************************


          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    -355.63886800     -1761355.372    -0.992
   2   1s1/2  1/2  -1   2    -355.63885768      1761355.348     0.992
                                                     -0.024    -0.000

   2   2s1/2 -1/2  -1   8     -38.14918226      -154131.637    -0.999
   2   2s1/2  1/2  -1   3     -38.14882594       154133.529     0.999
                                                      1.892    -0.000

   2   2p3/2 -3/2  -2  10     -31.28209410       -25846.772    -0.998
   2   2p3/2 -1/2  -2   3     -31.28199964        -8620.482    -0.332
   2   2p1/2 -1/2   1   5     -31.70491493       -45064.218     0.331
   2   2p3/2  1/2  -2   3     -31.28190522         8610.817     0.333
   2   2p1/2  1/2   1   3     -31.70500754        45073.556    -0.333
   2   2p3/2  3/2  -2   3     -31.28181085        25847.095     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38198596       -21241.714    -1.000
   2   3s1/2  1/2  -1   3      -3.38094223        21241.528     1.000
                                                     -0.186     0.000

   2   3p3/2 -3/2  -2  14      -1.64910922        -2970.916    -1.000
   2   3p3/2 -1/2  -2   4      -1.64875912        -1008.779    -0.314
   2   3p1/2 -1/2   1   5      -1.69660972        -5176.354     0.314
   2   3p3/2  1/2  -2   3      -1.64841406          972.933     0.352
   2   3p1/2  1/2   1   3      -1.69695517         5212.246    -0.352
   2   3p3/2  3/2  -2   3      -1.64807385         2970.862     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.669
                                      (S)             1.681
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000763

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04584556     -2023733.443    -0.991
   3   1s1/2  1/2  -1   2    -392.04582211      2023733.562     0.991
                                                      0.119    -0.000

   3   2s1/2 -1/2  -1   7     -43.00092765      -180158.150    -0.998
   3   2s1/2  1/2  -1   3     -42.99995884       180163.365     0.998
                                                      5.216    -0.000

   3   2p3/2 -3/2  -2   9     -35.60501919       -30276.212    -0.998
   3   2p3/2 -1/2  -2   3     -35.60476288       -10104.733    -0.331
   3   2p1/2 -1/2   1   5     -36.12481238       -53002.365     0.330
   3   2p3/2  1/2  -2   3     -35.60450681        10079.757     0.334
   3   2p1/2  1/2   1   3     -36.12506328        53026.445    -0.333
   3   2p3/2  3/2  -2   3     -35.60425099        30277.096     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.94457472       -25405.650    -1.000
   3   3s1/2  1/2  -1   3      -3.94205296        25404.167     1.000
                                                     -1.483     0.000

   3   3p3/2 -3/2  -2  14      -2.02631766        -3603.220    -1.000
   3   3p3/2 -1/2  -2   4      -2.02546988        -1244.192    -0.297
   3   3p1/2 -1/2   1   5      -2.08619361        -6285.323     0.297
   3   3p3/2  1/2  -2   4      -2.02464518         1162.622     0.368
   3   3p1/2  1/2   1   4      -2.08702049         6367.226    -0.368
   3   3p3/2  3/2  -2   3      -2.02384179         3602.877     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.831
                                      (S)             3.851
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000729

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21422730     -2312161.477    -0.990
   4   1s1/2  1/2  -1   2    -430.21425808      2312159.845     0.990
                                                     -1.632     0.000

   4   2s1/2 -1/2  -1   7     -48.05380932      -209139.455    -0.998
   4   2s1/2  1/2  -1   3     -48.06362459       209084.684     0.998
                                                    -54.771     0.000

   4   2p3/2 -3/2  -2   9     -40.10963011       -35191.732    -0.998
   4   2p3/2 -1/2  -2   4     -40.11217134       -11611.901    -0.343
   4   2p1/2 -1/2   1   5     -40.74834847       -61996.528     0.342
   4   2p3/2  1/2  -2   3     -40.11473255        11850.424     0.322
   4   2p1/2  1/2   1   3     -40.74584412        61767.394    -0.321
   4   2p3/2  3/2  -2   3     -40.11731422        35182.483     0.998
                                                      0.140     0.000

   4   3s1/2 -1/2  -1  11      -4.48312801       -29940.362    -1.000
   4   3s1/2  1/2  -1   3      -4.50620291        29964.017     1.000
                                                     23.654    -0.000

   4   3p3/2 -3/2  -2  14      -2.37610203        -4284.378    -1.000
   4   3p3/2 -1/2  -2   4      -2.38226668        -1209.765    -0.553
   4   3p1/2 -1/2   1   5      -2.46914595        -7788.821     0.553
   4   3p3/2  1/2  -2   4      -2.38947070         1936.021     0.043
   4   3p1/2  1/2   1   4      -2.46190785         7057.231    -0.043
   4   3p3/2  3/2  -2   3      -2.39853139         4289.720     1.000
                                                      0.007    -0.000

  ---------------------------------------------------------
                                                    -32.602
                                      (S)           -32.749
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002353

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39841115      -345273.012    -0.997
   5   1s1/2  1/2  -1   2    -109.39833185       345273.138     0.997
                                                      0.126    -0.000

   5   2s1/2 -1/2  -1  12      -6.75643235       -23346.130    -1.000
   5   2s1/2  1/2  -1   3      -6.75633887        23346.114     1.000
                                                     -0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.96757451        -3546.036    -1.000
   5   2p3/2 -1/2  -2   4      -3.96753677        -1185.484    -0.330
   5   2p1/2 -1/2   1   5      -3.99984322        -6005.370     0.330
   5   2p3/2  1/2  -2   3      -3.96749912         1178.579     0.336
   5   2p1/2  1/2   1   3      -3.99988085         6012.263    -0.336
   5   2p3/2  3/2  -2   3      -3.96746156         3546.049     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:  0.00000004

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64184795     -1761355.070    -0.992
   6   1s1/2  1/2  -1   2    -355.64183701      1761355.056     0.992
                                                     -0.015    -0.000

   6   2s1/2 -1/2  -1   8     -38.15251060      -154131.274    -0.999
   6   2s1/2  1/2  -1   3     -38.15212918       154133.299     0.999
                                                      2.026    -0.000

   6   2p3/2 -3/2  -2  10     -31.28538371       -25846.656    -0.998
   6   2p3/2 -1/2  -2   3     -31.28528250        -8620.793    -0.332
   6   2p1/2 -1/2   1   5     -31.70818909       -45063.698     0.331
   6   2p3/2  1/2  -2   3     -31.28518134         8610.437     0.333
   6   2p1/2  1/2   1   3     -31.70828832        45073.704    -0.333
   6   2p3/2  3/2  -2   3     -31.28508022        25847.002     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38460310       -21246.144    -1.000
   6   3s1/2  1/2  -1   3      -3.38348511        21245.943     1.000
                                                     -0.201     0.000

   6   3p3/2 -3/2  -2  14      -1.65149107        -2971.934    -1.000
   6   3p3/2 -1/2  -2   4      -1.65111565        -1010.475    -0.313
   6   3p1/2 -1/2   1   5      -1.69896423        -5176.728     0.312
   6   3p3/2  1/2  -2   3      -1.65074604          972.079     0.353
   6   3p1/2  1/2   1   3      -1.69933426         5215.172    -0.353
   6   3p3/2  3/2  -2   3      -1.65038198         2971.876     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.796
                                      (S)             1.810
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000803

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04875320     -2023733.421    -0.991
   7   1s1/2  1/2  -1   2    -392.04872941      2023733.550     0.991
                                                      0.129    -0.000

   7   2s1/2 -1/2  -1   7     -43.00398958      -180157.869    -0.998
   7   2s1/2  1/2  -1   3     -43.00297369       180163.343     0.998
                                                      5.473    -0.000

   7   2p3/2 -3/2  -2   9     -35.60805890       -30276.141    -0.998
   7   2p3/2 -1/2  -2   3     -35.60779016       -10105.324    -0.331
   7   2p1/2 -1/2   1   5     -36.12782643       -53001.692     0.330
   7   2p3/2  1/2  -2   3     -35.60752169        10079.138     0.334
   7   2p1/2  1/2   1   3     -36.12808948        53026.937    -0.333
   7   2p3/2  3/2  -2   3     -35.60725349        30277.068     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.94724497       -25408.923    -1.000
   7   3s1/2  1/2  -1   3      -3.94460198        25407.357     1.000
                                                     -1.566     0.000

   7   3p3/2 -3/2  -2  14      -2.02882468        -3604.024    -1.000
   7   3p3/2 -1/2  -2   4      -2.02793517        -1246.644    -0.295
   7   3p1/2 -1/2   1   5      -2.08864035        -6284.475     0.295
   7   3p3/2  1/2  -2   4      -2.02707104         1161.167     0.370
   7   3p1/2  1/2   1   4      -2.08950679         6370.305    -0.370
   7   3p3/2  3/2  -2   3      -2.02623025         3603.662     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.014
                                      (S)             4.036
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000743

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21607333     -2312161.860    -0.990
   8   1s1/2  1/2  -1   2    -430.21610779      2312160.157     0.990
                                                     -1.702     0.000

   8   2s1/2 -1/2  -1   7     -48.05535763      -209140.611    -0.998
   8   2s1/2  1/2  -1   3     -48.06557836       209083.604     0.998
                                                    -57.007     0.000

   8   2p3/2 -3/2  -2   9     -40.11122602       -35191.941    -0.998
   8   2p3/2 -1/2  -2   4     -40.11387167       -11607.145    -0.344
   8   2p1/2 -1/2   1   5     -40.75015761       -62001.134     0.343
   8   2p3/2  1/2  -2   3     -40.11653897        11855.552     0.321
   8   2p1/2  1/2   1   3     -40.74754948        61762.500    -0.320
   8   2p3/2  3/2  -2   3     -40.11922848        35182.314     0.998
                                                      0.146     0.000

   8   3s1/2 -1/2  -1  11      -4.48431557       -29941.361    -1.000
   8   3s1/2  1/2  -1   3      -4.50834026        29965.939     1.000
                                                     24.578    -0.000

   8   3p3/2 -3/2  -2  14      -2.37721581        -4284.684    -1.000
   8   3p3/2 -1/2  -2   4      -2.38358541        -1205.656    -0.560
   8   3p1/2 -1/2   1   5      -2.47099003        -7793.862     0.560
   8   3p3/2  1/2  -2   4      -2.39106399         1963.371     0.030
   8   3p1/2  1/2   1   4      -2.46347605         7030.603    -0.030
   8   3p3/2  3/2  -2   3      -2.40057041         4290.235     1.000
                                                      0.007    -0.000

  ---------------------------------------------------------
                                                    -33.979
                                      (S)           -34.131
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002381


 *******************************************************************************
                                <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       -0.0318788156
                  INT       -0.0318788156     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002918442
                  INT       -0.0002918442     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000022281
                  INT        0.0000022281     RAT   1.0000000000
 IT   2  charge   DNS       -0.0393500546
                  INT       -0.0393500546     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010695526
                  INT       -0.0010695526     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001538709
                  INT       -0.0001538709     RAT   1.0000000000
 IT   3  charge   DNS       -0.0198917580
                  INT       -0.0198917580     RAT   1.0000000000
 IT   3  spin     DNS       -0.0028654843
                  INT       -0.0028654843     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000662093
                  INT       -0.0000662093     RAT   1.0000000000
 IT   4  charge   DNS        0.0007951924
                  INT        0.0007951924     RAT   1.0000000000
 IT   4  spin     DNS        0.0019546766
                  INT        0.0019546766     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000526605
                  INT       -0.0000526605     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320402288
                  INT       -0.0320402288     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002626035
                  INT       -0.0002626035     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000005318
                  INT       -0.0000005318     RAT   1.0000000001
 IT   6  charge   DNS       -0.0420900832
                  INT       -0.0420900832     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012790241
                  INT       -0.0012790241     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001329396
                  INT       -0.0001329396     RAT   1.0000000000
 IT   7  charge   DNS       -0.0252524701
                  INT       -0.0252524701     RAT   1.0000000000
 IT   7  spin     DNS       -0.0030661652
                  INT       -0.0030661652     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000572019
                  INT       -0.0000572019     RAT   1.0000000000
 IT   8  charge   DNS       -0.0044684982
                  INT       -0.0044684982     RAT   1.0000000000
 IT   8  spin     DNS        0.0028246849
                  INT        0.0028246849     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001214853
                  INT       -0.0001214853     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0061322043
 <SCF>:     TOTDOSEF    33.7293558079  TOTDOSEFX   33.7293558079

 <CHRDNS>:  TOTNOS       9.0061322043  DQ           0.0061322043
 <CHRDNS>:  TOTDOS      33.7293558079  TOTDOSX     33.7293558079


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00613220 els.
 E_F CORRECTION     -0.00018181
 NEW FERMI ENERGY    0.69801544


  33 E= 0.6980 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1951   1.0484    0.0018  -0.0014  -0.00000  0.00000    -3.84 s      0.11
  p    1.7461   1.5395   -0.0321  -0.0054   0.00106  0.00001     0.03 ns     0.00
  d    1.8100   0.3406   -0.0194   0.0015  -0.00500 -0.00008    -0.02 cor    0.12
  f    0.3863   0.0605   -0.0093   0.0005  -0.00113  0.00001   -0.01
 sum   4.1375   2.9890   -0.0590  -0.0047  -0.00508 -0.00006    -3.83 v+c   -3.72
 E_band         1.28242584 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5600   -0.0019  -0.0014   0.00000  0.00000    -7.10 s      1.68
  p    2.7287   0.6862   -0.1141  -0.0004   0.00149 -0.00004    -0.04 ns    -0.01
  d   15.2086   2.5978   -0.3400  -0.0201   0.01897 -0.00072    -0.09 cor    1.67
  f    0.4129   0.0671   -0.0098   0.0005  -0.00112  0.00001   -0.01
 sum  18.5782   3.9111   -0.4657  -0.0213   0.01934 -0.00075    -7.24 v+c   -5.58
 E_band         2.19167616 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.6017   -0.0014  -0.0017   0.00000  0.00000    -8.71 s      3.85
  p    2.5899   0.7494   -0.1054  -0.0015   0.00157 -0.00003    -0.01 ns    -0.02
  d   18.6393   3.5883   -0.2187  -0.0480   0.02513  0.00004     0.17 cor    3.83
  f    0.3965   0.0639   -0.0095   0.0005  -0.00109  0.00001   -0.01
 sum  21.8501   5.0033   -0.3349  -0.0508   0.02560  0.00002    -8.57 v+c   -4.74
 E_band         2.83979349 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2261   0.6332   -0.0022   0.0020   0.00000 -0.00000    13.12 s    -32.75
  p    2.5511   0.7871   -0.1132   0.0042   0.00180 -0.00007    -0.12 ns     0.15
  d   20.0130   4.6032   -0.8803   0.2460   0.13769 -0.00295    -2.13 cor  -32.60
  f    0.3812   0.0610   -0.0083   0.0006  -0.00103  0.00001   -0.01
 sum  23.1714   6.0845   -1.0041   0.2528   0.13846 -0.00301    10.85 v+c  -21.75
 E_band         3.48328550 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2116   1.0466    0.0021  -0.0014  -0.00000  0.00000    -3.86 s      0.11
  p    1.7342   1.5398   -0.0308  -0.0053   0.00099  0.00001     0.03 ns     0.00
  d    1.8822   0.3471   -0.0264   0.0016  -0.00526 -0.00009    -0.02 cor    0.11
  f    0.3840   0.0609   -0.0102   0.0005  -0.00116  0.00001   -0.01
 sum   4.2120   2.9944   -0.0653  -0.0045  -0.00543 -0.00008    -3.86 v+c   -3.75
 E_band         1.27915814 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2355   0.5583   -0.0018  -0.0014   0.00000  0.00000    -6.95 s      1.81
  p    2.6373   0.6955   -0.1080  -0.0005   0.00143 -0.00003    -0.04 ns    -0.01
  d   14.5070   2.5960   -0.3224  -0.0212   0.01736 -0.00064    -0.08 cor    1.80
  f    0.4138   0.0674   -0.0109   0.0005  -0.00118  0.00001   -0.01
 sum  17.7936   3.9172   -0.4431  -0.0225   0.01760 -0.00067    -7.07 v+c   -5.27
 E_band         2.18433164 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2331   0.5998   -0.0013  -0.0017   0.00000  0.00000    -8.61 s      4.04
  p    2.5089   0.7576   -0.0994  -0.0016   0.00146 -0.00002    -0.01 ns    -0.02
  d   18.4418   3.5878   -0.2052  -0.0498   0.02141  0.00008     0.18 cor    4.01
  f    0.3972   0.0643   -0.0106   0.0005  -0.00114  0.00001   -0.01
 sum  21.5810   5.0095   -0.3164  -0.0526   0.02173  0.00006    -8.45 v+c   -4.43
 E_band         2.83155387 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6306   -0.0020   0.0022   0.00000 -0.00000    14.02 s    -34.13
  p    2.4769   0.7941   -0.1073   0.0043   0.00170 -0.00007    -0.12 ns     0.15
  d   20.5878   4.6048   -0.6833   0.2654   0.14232 -0.00334    -2.37 cor  -33.98
  f    0.3817   0.0614   -0.0094   0.0006  -0.00108  0.00001   -0.01
 sum  23.6823   6.0909   -0.8020   0.2725   0.14294 -0.00339    11.53 v+c  -22.45
 E_band         3.47711100 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7294   9.0000             0.0921           -0.00197
 E_band         4.89222416 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988965421001296     
 <SCF>:   QEL    21.911065271165651     
 <SCF>:   QEL    23.003338911902727     
 <SCF>:   QEL    24.084534743220370     
 <SCF>:   QEL    12.994423766220066     
 <SCF>:   QEL    21.917181433164497     
 <SCF>:   QEL    23.009480169617174     
 <SCF>:   QEL    24.090947097794629     

          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  12.98897  -0.01103   0.00000    1  -0.00111   0.00078
       2   721  22  21.91107  -0.08893   0.00000    1  -0.00111   0.00078
       3   721  23  23.00334   0.00334   0.00000    1  -0.00111   0.00078
       4   721  24  24.08453   0.08453   0.00000    1  -0.00111   0.00078
       5   721  13  12.99442  -0.00558   0.00000    2   0.00111  -0.00078
       6   721  22  21.91718  -0.08282  -0.00000    2   0.00111  -0.00078
       7   721  23  23.00948   0.00948  -0.00000    2   0.00111  -0.00078
       8   721  24  24.09095   0.09095   0.00000    2   0.00111  -0.00078

     total energy       -3090.29803056

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750579
 *******************************************************************************

     rms-error for type  1:  V =  1.5468D-02     B =  3.6389D-04
     rms-error for type  2:  V =  6.0030D-03     B =  1.0421D-03
     rms-error for type  3:  V =  1.7629D-02     B =  1.8815D-03
     rms-error for type  4:  V =  4.9858D-03     B =  1.3761D-02
     rms-error for type  5:  V =  8.5932D-03     B =  4.2666D-04
     rms-error for type  6:  V =  5.3688D-03     B =  1.0080D-03
     rms-error for type  7:  V =  1.1421D-02     B =  1.8771D-03
     rms-error for type  8:  V =  1.3342D-02     B =  1.2982D-02
     iter.  17     average:  V =  1.7629D-02     B =  1.3761D-02

     execution time for last iteration        11.087 sec


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


 *******************************************************************************
  17 ERR 0.176E-01 0.138E-01 EF  0.69802 -0.00018 D  33.729 M   0.0921  -0.0020
     ETOT      -3090.29803056    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  =  -1.649

          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    -109.395704     2     2    core     -
          Al     1  13   2  s  1/2      -6.755096     2     4    core     -
          Al     1  13   2  p  1/2      -3.998479
          Al     1  13   2  p  3/2      -3.966139     6    10    core     -

          Ti     2  22   1  s  1/2    -355.637576     2     2    core     -
          Ti     2  22   2  s  1/2     -38.148315     2     4    core     -
          Ti     2  22   2  p  1/2     -31.704192
          Ti     2  22   2  p  3/2     -31.281188     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381421     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696747
          Ti     2  22   3  p  3/2      -1.648565     6    18    core     -

          V      3  23   1  s  1/2    -392.044376     2     2    core     -
          V      3  23   2  s  1/2     -42.999598     2     4    core     -
          V      3  23   2  p  1/2     -36.124005
          V      3  23   2  p  3/2     -35.603709     6    10    core     -
          V      3  23   3  s  1/2      -3.943269     2    12    core     -
          V      3  23   3  p  1/2      -2.086560
          V      3  23   3  p  3/2      -2.025060     6    18    core     -

          Cr     4  24   1  s  1/2    -430.211953     2     2    core     -
          Cr     4  24   2  s  1/2     -48.057294     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745527
          Cr     4  24   2  p  3/2     -40.111933     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494651     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464082
          Cr     4  24   3  p  3/2      -2.387329     6    18    core     -

          Al     5  13   1  s  1/2    -109.398493     2     2    core     -
          Al     5  13   2  s  1/2      -6.757147     2     4    core     -
          Al     5  13   2  p  1/2      -4.000552
          Al     5  13   2  p  3/2      -3.968209     6    10    core     -

          Ti     6  22   1  s  1/2    -355.640652     2     2    core     -
          Ti     6  22   2  s  1/2     -38.151709     2     4    core     -
          Ti     6  22   2  p  1/2     -31.707550
          Ti     6  22   2  p  3/2     -31.284548     6    10    core     -
          Ti     6  22   3  s  1/2      -3.384035     2    12    core     -
          Ti     6  22   3  p  1/2      -1.699144
          Ti     6  22   3  p  3/2      -1.650940     6    18    core     -

          V      7  23   1  s  1/2    -392.047337     2     2    core     -
          V      7  23   2  s  1/2     -43.002668     2     4    core     -
          V      7  23   2  p  1/2     -36.127060
          V      7  23   2  p  3/2     -35.606765     6    10    core     -
          V      7  23   3  s  1/2      -3.945865     2    12    core     -
          V      7  23   3  p  1/2      -2.089007
          V      7  23   3  p  3/2      -2.027490     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213886     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059109     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747350
          Cr     8  24   2  p  3/2     -40.113755     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496322     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465674
          Cr     8  24   3  p  3/2      -2.388910     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    -109.39574351      -345272.515    -0.997
   1   1s1/2  1/2  -1   2    -109.39566428       345272.644     0.997
                                                      0.129    -0.000

   1   2s1/2 -1/2  -1  12      -6.75514336       -23344.117    -1.000
   1   2s1/2  1/2  -1   3      -6.75504963        23344.103     1.000
                                                     -0.014    -0.000

   1   2p3/2 -3/2  -2  18      -3.96619621        -3545.546    -1.000
   1   2p3/2 -1/2  -2   4      -3.96615831        -1185.336    -0.330
   1   2p1/2 -1/2   1   5      -3.99845969        -6004.531     0.330
   1   2p3/2  1/2  -2   3      -3.96612050         1178.400     0.336
   1   2p1/2  1/2   1   3      -3.99849749         6011.453    -0.336
   1   2p3/2  3/2  -2   3      -3.96608278         3545.560     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    -355.63758070     -1761354.822    -0.992
   2   1s1/2  1/2  -1   2    -355.63757056      1761354.800     0.992
                                                     -0.023    -0.000

   2   2s1/2 -1/2  -1   8     -38.14849769      -154130.347    -0.999
   2   2s1/2  1/2  -1   3     -38.14813216       154132.290     0.999
                                                      1.944    -0.000

   2   2p3/2 -3/2  -2  10     -31.28133355       -25846.479    -0.998
   2   2p3/2 -1/2  -2   3     -31.28123667        -8620.510    -0.332
   2   2p1/2 -1/2   1   5     -31.70414433       -45063.600     0.331
   2   2p3/2  1/2  -2   3     -31.28113984         8610.597     0.333
   2   2p1/2  1/2   1   3     -31.70423931        45073.176    -0.333
   2   2p3/2  3/2  -2   3     -31.28104305        25846.812     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38195705       -21240.718    -1.000
   2   3s1/2  1/2  -1   3      -3.38088578        21240.526     1.000
                                                     -0.192     0.000

   2   3p3/2 -3/2  -2  14      -1.64909593        -2970.733    -1.000
   2   3p3/2 -1/2  -2   4      -1.64873643        -1009.222    -0.313
   2   3p1/2 -1/2   1   5      -1.69657533        -5175.528     0.313
   2   3p3/2  1/2  -2   3      -1.64838226          972.427     0.353
   2   3p1/2  1/2   1   3      -1.69692990         5212.368    -0.352
   2   3p3/2  3/2  -2   3      -1.64803319         2970.677     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.716
                                      (S)             1.729
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000786

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04438713     -2023732.889    -0.991
   3   1s1/2  1/2  -1   2    -392.04436400      2023733.013     0.991
                                                      0.124    -0.000

   3   2s1/2 -1/2  -1   7     -43.00010159      -180156.593    -0.998
   3   2s1/2  1/2  -1   3     -42.99909369       180162.028     0.998
                                                      5.434    -0.000

   3   2p3/2 -3/2  -2   9     -35.60410799       -30275.873    -0.998
   3   2p3/2 -1/2  -2   3     -35.60384146       -10105.125    -0.331
   3   2p1/2 -1/2   1   5     -36.12387480       -53001.328     0.330
   3   2p3/2  1/2  -2   3     -35.60357519        10079.155     0.334
   3   2p1/2  1/2   1   3     -36.12413569        53026.366    -0.333
   3   2p3/2  3/2  -2   3     -35.60330918        30276.794     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.94458039       -25404.155    -1.000
   3   3s1/2  1/2  -1   3      -3.94195766        25402.599     1.000
                                                     -1.556     0.000

   3   3p3/2 -3/2  -2  14      -2.02634678        -3602.937    -1.000
   3   3p3/2 -1/2  -2   4      -2.02546427        -1245.917    -0.295
   3   3p1/2 -1/2   1   5      -2.08615361        -6282.981     0.295
   3   3p3/2  1/2  -2   4      -2.02460677         1161.092     0.370
   3   3p1/2  1/2   1   4      -2.08701341         6368.157    -0.369
   3   3p3/2  3/2  -2   3      -2.02377226         3602.577     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.981
                                      (S)             4.002
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000757

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21193986     -2312160.414    -0.990
   4   1s1/2  1/2  -1   2    -430.21196605      2312158.851     0.990
                                                     -1.562     0.000

   4   2s1/2 -1/2  -1   7     -48.05256595      -209136.099    -0.998
   4   2s1/2  1/2  -1   3     -48.06202216       209083.296     0.998
                                                    -52.803     0.000

   4   2p3/2 -3/2  -2   9     -40.10823270       -35191.070    -0.998
   4   2p3/2 -1/2  -2   4     -40.11068118       -11615.969    -0.343
   4   2p1/2 -1/2   1   5     -40.74675242       -61991.604     0.342
   4   2p3/2  1/2  -2   3     -40.11314821        11845.718     0.322
   4   2p1/2  1/2   1   3     -40.74434021        61770.905    -0.321
   4   2p3/2  3/2  -2   3     -40.11563421        35182.154     0.998
                                                      0.135     0.000

   4   3s1/2 -1/2  -1  11      -4.48354379       -29938.136    -1.000
   4   3s1/2  1/2  -1   3      -4.50575890        29961.077     1.000
                                                     22.941    -0.000

   4   3p3/2 -3/2  -2  14      -2.37653466        -4283.990    -1.000
   4   3p3/2 -1/2  -2   4      -2.38251015        -1213.736    -0.546
   4   3p1/2 -1/2   1   5      -2.46891802        -7783.780     0.546
   4   3p3/2  1/2  -2   4      -2.38946260         1911.514     0.054
   4   3p1/2  1/2   1   4      -2.46193253         7080.829    -0.054
   4   3p3/2  3/2  -2   3      -2.39812350         4289.170     1.000
                                                      0.006    -0.000

  ---------------------------------------------------------
                                                    -31.283
                                      (S)           -31.424
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002263

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39853278      -345272.947    -0.997
   5   1s1/2  1/2  -1   2    -109.39845410       345273.072     0.997
                                                      0.125    -0.000

   5   2s1/2 -1/2  -1  12      -6.75719336       -23345.742    -1.000
   5   2s1/2  1/2  -1   3      -6.75710059        23345.727     1.000
                                                     -0.015    -0.000

   5   2p3/2 -3/2  -2  18      -3.96826480        -3545.935    -1.000
   5   2p3/2 -1/2  -2   4      -3.96822732        -1185.426    -0.330
   5   2p1/2 -1/2   1   5      -4.00053292        -6005.221     0.330
   5   2p3/2  1/2  -2   3      -3.96818993         1178.568     0.336
   5   2p1/2  1/2   1   3      -4.00057030         6012.066    -0.336
   5   2p3/2  3/2  -2   3      -3.96815263         3545.948     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.111
                                      (S)             0.111
  *********************************************************


          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    -355.64065755     -1761354.545    -0.992
   6   1s1/2  1/2  -1   2    -355.64064684      1761354.531     0.992
                                                     -0.013    -0.000

   6   2s1/2 -1/2  -1   8     -38.15190388      -154130.038    -0.999
   6   2s1/2  1/2  -1   3     -38.15151354       154132.115     0.999
                                                      2.076    -0.000

   6   2p3/2 -3/2  -2  10     -31.28470342       -25846.374    -0.998
   6   2p3/2 -1/2  -2   3     -31.28459988        -8620.820    -0.332
   6   2p1/2 -1/2   1   5     -31.70749912       -45063.103     0.331
   6   2p3/2  1/2  -2   3     -31.28449639         8610.226     0.333
   6   2p1/2  1/2   1   3     -31.70760063        45073.339    -0.333
   6   2p3/2  3/2  -2   3     -31.28439294        25846.729     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38460771       -21245.262    -1.000
   6   3s1/2  1/2  -1   3      -3.38346306        21245.055     1.000
                                                     -0.207     0.000

   6   3p3/2 -3/2  -2  14      -1.65150743        -2971.776    -1.000
   6   3p3/2 -1/2  -2   4      -1.65112291        -1010.911    -0.312
   6   3p1/2 -1/2   1   5      -1.69896052        -5175.959     0.312
   6   3p3/2  1/2  -2   3      -1.65074449          971.599     0.354
   6   3p1/2  1/2   1   3      -1.69933938         5215.321    -0.354
   6   3p3/2  3/2  -2   3      -1.65037187         2971.717     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.842
                                      (S)             1.856
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000826

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04734885     -2023732.893    -0.991
   7   1s1/2  1/2  -1   2    -392.04732542      2023733.028     0.991
                                                      0.134    -0.000

   7   2s1/2 -1/2  -1   7     -43.00319592      -180156.378    -0.998
   7   2s1/2  1/2  -1   3     -43.00214048       180162.072     0.998
                                                      5.694    -0.000

   7   2p3/2 -3/2  -2   9     -35.60718295       -30275.814    -0.998
   7   2p3/2 -1/2  -2   3     -35.60690387       -10105.726    -0.331
   7   2p1/2 -1/2   1   5     -36.12692413       -53000.672     0.330
   7   2p3/2  1/2  -2   3     -35.60662509        10078.535     0.334
   7   2p1/2  1/2   1   3     -36.12719728        53026.886    -0.333
   7   2p3/2  3/2  -2   3     -35.60634660        30276.779     0.998
                                                     -0.013    -0.000

   7   3s1/2 -1/2  -1  10      -3.94723711       -25407.540    -1.000
   7   3s1/2  1/2  -1   3      -3.94449205        25405.899     1.000
                                                     -1.641     0.000

   7   3p3/2 -3/2  -2  14      -2.02883745        -3603.765    -1.000
   7   3p3/2 -1/2  -2   4      -2.02791276        -1248.405    -0.293
   7   3p1/2 -1/2   1   5      -2.08858383        -6282.145     0.293
   7   3p3/2  1/2  -2   4      -2.02701548         1159.638     0.371
   7   3p1/2  1/2   1   4      -2.08948351         6371.282    -0.371
   7   3p3/2  3/2  -2   3      -2.02614333         3603.385     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.165
                                      (S)             4.187
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000771

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21387092     -2312160.823    -0.990
   8   1s1/2  1/2  -1   2    -430.21390096      2312159.186     0.990
                                                     -1.637     0.000

   8   2s1/2 -1/2  -1   7     -48.05416473      -209137.405    -0.998
   8   2s1/2  1/2  -1   3     -48.06405338       209082.215     0.998
                                                    -55.189     0.000

   8   2p3/2 -3/2  -2   9     -40.10988504       -35191.305    -0.998
   8   2p3/2 -1/2  -2   4     -40.11244493       -11610.895    -0.343
   8   2p1/2 -1/2   1   5     -40.74863232       -61996.544     0.342
   8   2p3/2  1/2  -2   3     -40.11502510        11851.184     0.322
   8   2p1/2  1/2   1   3     -40.74610945        61765.715    -0.321
   8   2p3/2  3/2  -2   3     -40.11762604        35181.986     0.998
                                                      0.141     0.000

   8   3s1/2 -1/2  -1  11      -4.48470824       -29939.253    -1.000
   8   3s1/2  1/2  -1   3      -4.50793680        29963.183     1.000
                                                     23.930    -0.000

   8   3p3/2 -3/2  -2  14      -2.37762277        -4284.320    -1.000
   8   3p3/2 -1/2  -2   4      -2.38382009        -1209.066    -0.554
   8   3p1/2 -1/2   1   5      -2.47078206        -7789.455     0.554
   8   3p3/2  1/2  -2   4      -2.39106778         1940.284     0.041
   8   3p1/2  1/2   1   4      -2.46349993         7052.840    -0.041
   8   3p3/2  3/2  -2   3      -2.40019874         4289.724     1.000
                                                      0.006    -0.000

  ---------------------------------------------------------
                                                    -32.750
                                      (S)           -32.897
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002300


 *******************************************************************************
                                <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       -0.0318637777
                  INT       -0.0318637777     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002798349
                  INT       -0.0002798349     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000020871
                  INT        0.0000020871     RAT   1.0000000000
 IT   2  charge   DNS       -0.0394233045
                  INT       -0.0394233045     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010452900
                  INT       -0.0010452900     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001473303
                  INT       -0.0001473303     RAT   1.0000000000
 IT   3  charge   DNS       -0.0199162886
                  INT       -0.0199162886     RAT   1.0000000000
 IT   3  spin     DNS       -0.0028044685
                  INT       -0.0028044685     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000613243
                  INT       -0.0000613243     RAT   1.0000000000
 IT   4  charge   DNS        0.0008672172
                  INT        0.0008672172     RAT   1.0000000000
 IT   4  spin     DNS        0.0019070353
                  INT        0.0019070353     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000513979
                  INT       -0.0000513979     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320286206
                  INT       -0.0320286206     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002520180
                  INT       -0.0002520180     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000005647
                  INT       -0.0000005647     RAT   1.0000000000
 IT   6  charge   DNS       -0.0421315571
                  INT       -0.0421315571     RAT   1.0000000000
 IT   6  spin     DNS       -0.0012438918
                  INT       -0.0012438918     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001269717
                  INT       -0.0001269717     RAT   1.0000000000
 IT   7  charge   DNS       -0.0252792781
                  INT       -0.0252792781     RAT   1.0000000000
 IT   7  spin     DNS       -0.0029860098
                  INT       -0.0029860098     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000527207
                  INT       -0.0000527207     RAT   1.0000000000
 IT   8  charge   DNS       -0.0044150594
                  INT       -0.0044150594     RAT   1.0000000000
 IT   8  spin     DNS        0.0027840144
                  INT        0.0027840144     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001183348
                  INT       -0.0001183348     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0014338150
 <SCF>:     TOTDOSEF    33.7661741011  TOTDOSEFX   33.7661741011

 <CHRDNS>:  TOTNOS       9.0014338150  DQ           0.0014338150
 <CHRDNS>:  TOTDOS      33.7661741011  TOTDOSX     33.7661741011


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00143382 els.
 E_F CORRECTION     -0.00004246
 NEW FERMI ENERGY    0.69797298


  33 E= 0.6980 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1953   1.0484    0.0018  -0.0013  -0.00000  0.00000    -3.66 s      0.12
  p    1.7505   1.5393   -0.0300  -0.0052   0.00102  0.00001     0.03 ns     0.00
  d    1.8098   0.3406   -0.0187   0.0014  -0.00480 -0.00008    -0.01 cor    0.12
  f    0.3865   0.0605   -0.0089   0.0005  -0.00109  0.00001   -0.01
 sum   4.1421   2.9888   -0.0558  -0.0046  -0.00487 -0.00006    -3.65 v+c   -3.54
 E_band         1.28228590 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2283   0.5600   -0.0017  -0.0014   0.00000  0.00000    -6.87 s      1.73
  p    2.7345   0.6862   -0.1086  -0.0004   0.00144 -0.00004    -0.04 ns    -0.01
  d   15.2200   2.5975   -0.3258  -0.0198   0.01828 -0.00068    -0.09 cor    1.72
  f    0.4132   0.0671   -0.0094   0.0005  -0.00108  0.00001   -0.01
 sum  18.5961   3.9108   -0.4455  -0.0212   0.01863 -0.00071    -7.01 v+c   -5.29
 E_band         2.19136156 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2247   0.6018   -0.0012  -0.0017   0.00000  0.00000    -8.54 s      4.00
  p    2.5957   0.7495   -0.1002  -0.0016   0.00151 -0.00003    -0.01 ns    -0.02
  d   18.6598   3.5886   -0.2052  -0.0481   0.02375  0.00007     0.18 cor    3.98
  f    0.3968   0.0639   -0.0091   0.0005  -0.00105  0.00001   -0.01
 sum  21.8771   5.0038   -0.3157  -0.0510   0.02420  0.00006    -8.38 v+c   -4.40
 E_band         2.83977735 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2265   0.6332   -0.0020   0.0019   0.00000 -0.00000    12.57 s    -31.42
  p    2.5574   0.7871   -0.1078   0.0039   0.00174 -0.00007    -0.12 ns     0.14
  d   20.0357   4.6035   -0.8455   0.2367   0.13283 -0.00284    -2.05 cor  -31.28
  f    0.3815   0.0610   -0.0080   0.0006  -0.00099  0.00001   -0.01
 sum  23.2011   6.0848   -0.9632   0.2432   0.13357 -0.00290    10.40 v+c  -20.89
 E_band         3.48332209 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2117   1.0467    0.0021  -0.0013  -0.00000  0.00000    -3.67 s      0.11
  p    1.7383   1.5398   -0.0288  -0.0051   0.00095  0.00001     0.03 ns     0.00
  d    1.8824   0.3471   -0.0253   0.0015  -0.00504 -0.00009    -0.02 cor    0.11
  f    0.3843   0.0609   -0.0098   0.0005  -0.00112  0.00001   -0.01
 sum   4.2168   2.9945   -0.0619  -0.0044  -0.00520 -0.00007    -3.67 v+c   -3.56
 E_band         1.27909079 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2358   0.5583   -0.0016  -0.0014   0.00000  0.00000    -6.73 s      1.86
  p    2.6429   0.6955   -0.1028  -0.0005   0.00137 -0.00003    -0.03 ns    -0.01
  d   14.5165   2.5960   -0.3070  -0.0209   0.01666 -0.00061    -0.07 cor    1.84
  f    0.4142   0.0674   -0.0105   0.0005  -0.00113  0.00001   -0.01
 sum  17.8094   3.9172   -0.4218  -0.0223   0.01690 -0.00063    -6.84 v+c   -5.00
 E_band         2.18418279 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2334   0.5998   -0.0011  -0.0017   0.00000  0.00000    -8.44 s      4.19
  p    2.5145   0.7577   -0.0944  -0.0016   0.00141 -0.00002    -0.01 ns    -0.02
  d   18.4573   3.5875   -0.1919  -0.0499   0.02015  0.00011     0.19 cor    4.17
  f    0.3976   0.0643   -0.0101   0.0005  -0.00110  0.00001   -0.01
 sum  21.6029   5.0092   -0.2976  -0.0527   0.02046  0.00010    -8.26 v+c   -4.09
 E_band         2.83114945 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6980 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2362   0.6306   -0.0019   0.0021   0.00000 -0.00000    13.53 s    -32.90
  p    2.4829   0.7940   -0.1021   0.0041   0.00163 -0.00006    -0.12 ns     0.15
  d   20.6069   4.6049   -0.6575   0.2567   0.13775 -0.00323    -2.29 cor  -32.75
  f    0.3821   0.0614   -0.0090   0.0006  -0.00104  0.00001   -0.01
 sum  23.7081   6.0909   -0.7704   0.2635   0.13834 -0.00328    11.12 v+c  -21.63
 E_band         3.47695778 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7662   9.0000             0.0875           -0.00187
 E_band         4.89192250 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988783820130010     
 <SCF>:   QEL    21.910799376026858     
 <SCF>:   QEL    23.003760319959916     
 <SCF>:   QEL    24.084823619083679     
 <SCF>:   QEL    12.994533886684378     
 <SCF>:   QEL    21.917182058966265     
 <SCF>:   QEL    23.009194465239485     
 <SCF>:   QEL    24.090875811287138     

          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  12.98878  -0.01122   0.00000    1  -0.00104   0.00073
       2   721  22  21.91080  -0.08920  -0.00000    1  -0.00104   0.00073
       3   721  23  23.00376   0.00376  -0.00000    1  -0.00104   0.00073
       4   721  24  24.08482   0.08482   0.00000    1  -0.00104   0.00073
       5   721  13  12.99453  -0.00547  -0.00000    2   0.00104  -0.00073
       6   721  22  21.91718  -0.08282  -0.00000    2   0.00104  -0.00073
       7   721  23  23.00919   0.00919   0.00000    2   0.00104  -0.00073
       8   721  24  24.09088   0.09088  -0.00000    2   0.00104  -0.00073

     total energy       -3090.29804135

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750580
 *******************************************************************************

     rms-error for type  1:  V =  1.0790D-02     B =  3.7828D-04
     rms-error for type  2:  V =  8.0971D-03     B =  9.0070D-04
     rms-error for type  3:  V =  1.1484D-02     B =  1.6044D-03
     rms-error for type  4:  V =  7.1440D-03     B =  1.2879D-02
     rms-error for type  5:  V =  6.8736D-03     B =  4.3965D-04
     rms-error for type  6:  V =  3.8636D-03     B =  8.5881D-04
     rms-error for type  7:  V =  1.2600D-02     B =  1.5811D-03
     rms-error for type  8:  V =  1.2497D-02     B =  1.2137D-02
     iter.  18     average:  V =  1.2600D-02     B =  1.2879D-02

     execution time for last iteration        11.094 sec


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


 *******************************************************************************
  18 ERR 0.126E-01 0.129E-01 EF  0.69797 -0.00004 D  33.766 M   0.0875  -0.0019
     ETOT      -3090.29804135    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  =  -1.649

          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    -109.395660     2     2    core     -
          Al     1  13   2  s  1/2      -6.756318     2     4    core     -
          Al     1  13   2  p  1/2      -3.999559
          Al     1  13   2  p  3/2      -3.967222     6    10    core     -

          Ti     2  22   1  s  1/2    -355.635214     2     2    core     -
          Ti     2  22   2  s  1/2     -38.147024     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702755
          Ti     2  22   2  p  3/2     -31.279761     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381364     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696717
          Ti     2  22   3  p  3/2      -1.648540     6    18    core     -

          V      3  23   1  s  1/2    -392.041745     2     2    core     -
          V      3  23   2  s  1/2     -42.998018     2     4    core     -
          V      3  23   2  p  1/2     -36.122273
          V      3  23   2  p  3/2     -35.601988     6    10    core     -
          V      3  23   3  s  1/2      -3.943152     2    12    core     -
          V      3  23   3  p  1/2      -2.086481
          V      3  23   3  p  3/2      -2.024991     6    18    core     -

          Cr     4  24   1  s  1/2    -430.208170     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054889     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742920
          Cr     4  24   2  p  3/2     -40.109341     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494661     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464120
          Cr     4  24   3  p  3/2      -2.387382     6    18    core     -

          Al     5  13   1  s  1/2    -109.398847     2     2    core     -
          Al     5  13   2  s  1/2      -6.758680     2     4    core     -
          Al     5  13   2  p  1/2      -4.001948
          Al     5  13   2  p  3/2      -3.969608     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638445     2     2    core     -
          Ti     6  22   2  s  1/2     -38.150536     2     4    core     -
          Ti     6  22   2  p  1/2     -31.706237
          Ti     6  22   2  p  3/2     -31.283244     6    10    core     -
          Ti     6  22   3  s  1/2      -3.384008     2    12    core     -
          Ti     6  22   3  p  1/2      -1.699137
          Ti     6  22   3  p  3/2      -1.650938     6    18    core     -

          V      7  23   1  s  1/2    -392.044959     2     2    core     -
          V      7  23   2  s  1/2     -43.001296     2     4    core     -
          V      7  23   2  p  1/2     -36.125543
          V      7  23   2  p  3/2     -35.605257     6    10    core     -
          V      7  23   3  s  1/2      -3.945829     2    12    core     -
          V      7  23   3  p  1/2      -2.089002
          V      7  23   3  p  3/2      -2.027493     6    18    core     -

          Cr     8  24   1  s  1/2    -430.210296     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056858     2     4    core     -
          Cr     8  24   2  p  1/2     -40.744903
          Cr     8  24   2  p  3/2     -40.111324     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496369     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465742
          Cr     8  24   3  p  3/2      -2.388992     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    -109.39569891      -345272.395    -0.997
   1   1s1/2  1/2  -1   2    -109.39562161       345272.523     0.997
                                                      0.128    -0.000

   1   2s1/2 -1/2  -1  12      -6.75636363       -23343.280    -1.000
   1   2s1/2  1/2  -1   3      -6.75627216        23343.268     1.000
                                                     -0.012    -0.000

   1   2p3/2 -3/2  -2  18      -3.96727753        -3545.331    -1.000
   1   2p3/2 -1/2  -2   4      -3.96724049        -1185.185    -0.330
   1   2p1/2 -1/2   1   5      -3.99954040        -6004.242     0.330
   1   2p3/2  1/2  -2   3      -3.96720353         1178.406     0.336
   1   2p1/2  1/2   1   3      -3.99957735         6011.008    -0.336
   1   2p3/2  3/2  -2   3      -3.96716666         3545.345     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.117
                                      (S)             0.117
  *********************************************************


          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    -355.63521893     -1761353.883    -0.992
   2   1s1/2  1/2  -1   2    -355.63520920      1761353.865     0.992
                                                     -0.018    -0.000

   2   2s1/2 -1/2  -1   8     -38.14721535      -154127.993    -0.999
   2   2s1/2  1/2  -1   3     -38.14683256       154130.035     0.999
                                                      2.042    -0.000

   2   2p3/2 -3/2  -2  10     -31.27991328       -25845.948    -0.998
   2   2p3/2 -1/2  -2   3     -31.27981187        -8620.568    -0.332
   2   2p1/2 -1/2   1   5     -31.70270555       -45062.472     0.331
   2   2p3/2  1/2  -2   3     -31.27971050         8610.191     0.333
   2   2p1/2  1/2   1   3     -31.70280497        45072.496    -0.333
   2   2p3/2  3/2  -2   3     -31.27960917        25846.297     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38192551       -21238.719    -1.000
   2   3s1/2  1/2  -1   3      -3.38080228        21238.516     1.000
                                                     -0.203     0.000

   2   3p3/2 -3/2  -2  14      -1.64909762        -2970.364    -1.000
   2   3p3/2 -1/2  -2   4      -1.64872037        -1010.052    -0.312
   2   3p1/2 -1/2   1   5      -1.69653683        -5173.925     0.312
   2   3p3/2  1/2  -2   3      -1.64834899          971.468     0.354
   2   3p1/2  1/2   1   3      -1.69690863         5212.557    -0.353
   2   3p3/2  3/2  -2   3      -1.64798321         2970.306     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.807
                                      (S)             1.821
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000833

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04175647     -2023732.005    -0.991
   3   1s1/2  1/2  -1   2    -392.04173417      2023732.140     0.991
                                                      0.135    -0.000

   3   2s1/2 -1/2  -1   7     -42.99856152      -180153.846    -0.998
   3   2s1/2  1/2  -1   3     -42.99747416       180159.726     0.998
                                                      5.880    -0.000

   3   2p3/2 -3/2  -2   9     -35.60241814       -30275.277    -0.998
   3   2p3/2 -1/2  -2   3     -35.60213084       -10105.955    -0.331
   3   2p1/2 -1/2   1   5     -36.12213316       -52999.384     0.330
   3   2p3/2  1/2  -2   3     -35.60184384        10077.963     0.334
   3   2p1/2  1/2   1   3     -36.12241433        53026.366    -0.333
   3   2p3/2  3/2  -2   3     -35.60155716        30276.273     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.94456605       -25401.317    -1.000
   3   3s1/2  1/2  -1   3      -3.94173785        25399.610     1.000
                                                     -1.707     0.000

   3   3p3/2 -3/2  -2  14      -2.02637826        -3602.398    -1.000
   3   3p3/2 -1/2  -2   4      -2.02542488        -1249.462    -0.292
   3   3p1/2 -1/2   1   5      -2.08604538        -6278.260     0.292
   3   3p3/2  1/2  -2   4      -2.02450066         1158.013     0.372
   3   3p1/2  1/2   1   4      -2.08697211         6370.093    -0.372
   3   3p3/2  3/2  -2   3      -2.02360307         3602.004     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.285
                                      (S)             4.308
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000814

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20816163     -2312158.752    -0.990
   4   1s1/2  1/2  -1   2    -430.20817875      2312157.339     0.990
                                                     -1.412     0.000

   4   2s1/2 -1/2  -1   7     -48.05055581      -209130.069    -0.998
   4   2s1/2  1/2  -1   3     -48.05922281       209081.601     0.998
                                                    -48.468     0.000

   4   2p3/2 -3/2  -2   9     -40.10595129       -35189.900    -0.998
   4   2p3/2 -1/2  -2   4     -40.10819585       -11625.020    -0.342
   4   2p1/2 -1/2   1   5     -40.74404057       -61981.265     0.341
   4   2p3/2  1/2  -2   3     -40.11045600        11835.498     0.323
   4   2p1/2  1/2   1   3     -40.74183074        61779.094    -0.322
   4   2p3/2  3/2  -2   3     -40.11273205        35181.717     0.998
                                                      0.124     0.000

   4   3s1/2 -1/2  -1  11      -4.48449594       -29934.456    -1.000
   4   3s1/2  1/2  -1   3      -4.50482642        29955.792     1.000
                                                     21.337    -0.000

   4   3p3/2 -3/2  -2  14      -2.37750820        -4283.368    -1.000
   4   3p3/2 -1/2  -2   4      -2.38305930        -1223.429    -0.531
   4   3p1/2 -1/2   1   5      -2.46845866        -7772.209     0.531
   4   3p3/2  1/2  -2   4      -2.38945382         1859.215     0.080
   4   3p1/2  1/2   1   4      -2.46203345         7131.610    -0.080
   4   3p3/2  3/2  -2   3      -2.39725579         4288.185     1.000
                                                      0.004    -0.000

  ---------------------------------------------------------
                                                    -28.416
                                      (S)           -28.544
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002063

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39888566      -345272.881    -0.997
   5   1s1/2  1/2  -1   2    -109.39880905       345273.006     0.997
                                                      0.124    -0.000

   5   2s1/2 -1/2  -1  12      -6.75872523       -23345.029    -1.000
   5   2s1/2  1/2  -1   3      -6.75863487        23345.017     1.000
                                                     -0.012    -0.000

   5   2p3/2 -3/2  -2  18      -3.96966230        -3545.749    -1.000
   5   2p3/2 -1/2  -2   4      -3.96962573        -1185.281    -0.330
   5   2p1/2 -1/2   1   5      -4.00193022        -6004.987     0.330
   5   2p3/2  1/2  -2   3      -3.96958924         1178.589     0.336
   5   2p1/2  1/2   1   3      -4.00196668         6011.666    -0.336
   5   2p3/2  3/2  -2   3      -3.96955284         3545.763     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.112
                                      (S)             0.112
  *********************************************************


          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    -355.63845060     -1761353.651    -0.992
   6   1s1/2  1/2  -1   2    -355.63844037      1761353.642     0.992
                                                     -0.009    -0.000

   6   2s1/2 -1/2  -1   8     -38.15073946      -154127.795    -0.999
   6   2s1/2  1/2  -1   3     -38.15033283       154129.965     0.999
                                                      2.170    -0.000

   6   2p3/2 -3/2  -2  10     -31.28340582       -25845.865    -0.998
   6   2p3/2 -1/2  -2   3     -31.28329801        -8620.872    -0.332
   6   2p1/2 -1/2   1   5     -31.70618391       -45062.025     0.331
   6   2p3/2  1/2  -2   3     -31.28319025         8609.841     0.333
   6   2p1/2  1/2   1   3     -31.70628961        45072.681    -0.333
   6   2p3/2  3/2  -2   3     -31.28308254        25846.235     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38460453       -21243.495    -1.000
   6   3s1/2  1/2  -1   3      -3.38341078        21243.277     1.000
                                                     -0.218     0.000

   6   3p3/2 -3/2  -2  14      -1.65152976        -2971.457    -1.000
   6   3p3/2 -1/2  -2   4      -1.65112844        -1011.710    -0.311
   6   3p1/2 -1/2   1   5      -1.69894542        -5174.492     0.311
   6   3p3/2  1/2  -2   4      -1.65073375          970.706     0.355
   6   3p1/2  1/2   1   3      -1.69934055         5215.547    -0.355
   6   3p3/2  3/2  -2   3      -1.65034538         2971.396     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.928
                                      (S)             1.943
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000869

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04497013     -2023732.059    -0.991
   7   1s1/2  1/2  -1   2    -392.04494763      2023732.205     0.991
                                                      0.145    -0.000

   7   2s1/2 -1/2  -1   7     -43.00186330      -180153.780    -0.998
   7   2s1/2  1/2  -1   3     -43.00072806       180159.923     0.998
                                                      6.143    -0.000

   7   2p3/2 -3/2  -2   9     -35.60570681       -30275.247    -0.998
   7   2p3/2 -1/2  -2   3     -35.60540689       -10106.569    -0.331
   7   2p1/2 -1/2   1   5     -36.12539659       -52998.773     0.330
   7   2p3/2  1/2  -2   3     -35.60510730        10077.349     0.334
   7   2p1/2  1/2   1   3     -36.12569009        53026.939    -0.333
   7   2p3/2  3/2  -2   3     -35.60480804        30276.288     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.94730463       -25405.054    -1.000
   7   3s1/2  1/2  -1   3      -3.94435335        25403.259     1.000
                                                     -1.795     0.000

   7   3p3/2 -3/2  -2  14      -2.02894092        -3603.302    -1.000
   7   3p3/2 -1/2  -2   4      -2.02794494        -1252.007    -0.290
   7   3p1/2 -1/2   1   5      -2.08854865        -6277.522     0.290
   7   3p3/2  1/2  -2   4      -2.02698073         1156.593     0.374
   7   3p1/2  1/2   1   4      -2.08951549         6373.342    -0.374
   7   3p3/2  3/2  -2   3      -2.02604545         3602.887     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.470
                                      (S)             4.493
  *********************************************************


          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    -430.21028535     -2312159.209    -0.990
   8   1s1/2  1/2  -1   2    -430.21030664      2312157.712     0.990
                                                     -1.497     0.000

   8   2s1/2 -1/2  -1   7     -48.05227964      -209131.682    -0.998
   8   2s1/2  1/2  -1   3     -48.06143775       209080.500     0.998
                                                    -51.182     0.000

   8   2p3/2 -3/2  -2   9     -40.10774078       -35190.190    -0.998
   8   2p3/2 -1/2  -2   4     -40.11011200       -11619.250    -0.343
   8   2p1/2 -1/2   1   5     -40.74608871       -61986.928     0.341
   8   2p3/2  1/2  -2   3     -40.11250061        11841.695     0.323
   8   2p1/2  1/2   1   3     -40.74375323        61773.256    -0.322
   8   2p3/2  3/2  -2   3     -40.11490700        35181.549     0.998
                                                      0.131     0.000

   8   3s1/2 -1/2  -1  11      -4.48562822       -29935.844    -1.000
   8   3s1/2  1/2  -1   3      -4.50711060        29958.311     1.000
                                                     22.467    -0.000

   8   3p3/2 -3/2  -2  14      -2.37855799        -4283.756    -1.000
   8   3p3/2 -1/2  -2   4      -2.38436929        -1217.379    -0.540
   8   3p1/2 -1/2   1   5      -2.47038200        -7779.430     0.540
   8   3p3/2  1/2  -2   4      -2.39110481         1890.849     0.064
   8   3p1/2  1/2   1   4      -2.46361417         7100.893    -0.064
   8   3p3/2  3/2  -2   3      -2.39942726         4288.827     1.000
                                                      0.004    -0.000

  ---------------------------------------------------------
                                                    -30.078
                                      (S)           -30.212
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002120


 *******************************************************************************
                                <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       -0.0318617252
                  INT       -0.0318617252     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002557413
                  INT       -0.0002557413     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000015066
                  INT        0.0000015066     RAT   1.0000000000
 IT   2  charge   DNS       -0.0393660246
                  INT       -0.0393660246     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010123008
                  INT       -0.0010123008     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001322453
                  INT       -0.0001322453     RAT   1.0000000000
 IT   3  charge   DNS       -0.0198846673
                  INT       -0.0198846673     RAT   1.0000000000
 IT   3  spin     DNS       -0.0026813700
                  INT       -0.0026813700     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000492254
                  INT       -0.0000492254     RAT   1.0000000000
 IT   4  charge   DNS        0.0009560695
                  INT        0.0009560695     RAT   1.0000000000
 IT   4  spin     DNS        0.0017361300
                  INT        0.0017361300     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000443625
                  INT       -0.0000443625     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320284204
                  INT       -0.0320284204     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002311792
                  INT       -0.0002311792     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000009448
                  INT       -0.0000009448     RAT   1.0000000000
 IT   6  charge   DNS       -0.0420845600
                  INT       -0.0420845600     RAT   1.0000000000
 IT   6  spin     DNS       -0.0011858096
                  INT       -0.0011858096     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001133484
                  INT       -0.0001133484     RAT   1.0000000000
 IT   7  charge   DNS       -0.0252312358
                  INT       -0.0252312358     RAT   1.0000000000
 IT   7  spin     DNS       -0.0028218130
                  INT       -0.0028218130     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000419104
                  INT       -0.0000419104     RAT   1.0000000000
 IT   8  charge   DNS       -0.0043370089
                  INT       -0.0043370089     RAT   1.0000000000
 IT   8  spin     DNS        0.0026376085
                  INT        0.0026376085     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0001073643
                  INT       -0.0001073643     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0031733218
 <SCF>:     TOTDOSEF    33.7399974520  TOTDOSEFX   33.7399974520

 <CHRDNS>:  TOTNOS       9.0031733218  DQ           0.0031733218
 <CHRDNS>:  TOTDOS      33.7399974520  TOTDOSX     33.7399974520


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00317332 els.
 E_F CORRECTION     -0.00009405
 NEW FERMI ENERGY    0.69787892


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1953   1.0484    0.0017  -0.0012  -0.00000  0.00000    -3.28 s      0.12
  p    1.7498   1.5391   -0.0254  -0.0048   0.00093  0.00001     0.02 ns     0.00
  d    1.8093   0.3404   -0.0169   0.0012  -0.00439 -0.00007    -0.01 cor    0.12
  f    0.3863   0.0605   -0.0079   0.0004  -0.00101  0.00001   -0.01
 sum   4.1407   2.9884   -0.0485  -0.0043  -0.00446 -0.00006    -3.27 v+c   -3.15
 E_band         1.28197174 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2282   0.5600   -0.0014  -0.0013   0.00000  0.00000    -6.38 s      1.82
  p    2.7328   0.6863   -0.0970  -0.0006   0.00133 -0.00003    -0.04 ns    -0.01
  d   15.2120   2.5974   -0.2945  -0.0193   0.01728 -0.00059    -0.07 cor    1.81
  f    0.4131   0.0671   -0.0084   0.0004  -0.00100  0.00001   -0.01
 sum  18.5860   3.9108   -0.4012  -0.0208   0.01760 -0.00062    -6.49 v+c   -4.68
 E_band         2.19100688 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2246   0.6019   -0.0009  -0.0016   0.00000  0.00000    -8.14 s      4.31
  p    2.5935   0.7496   -0.0888  -0.0017   0.00139 -0.00002    -0.01 ns    -0.02
  d   18.6414   3.5882   -0.1737  -0.0483   0.02106  0.00016     0.20 cor    4.29
  f    0.3967   0.0639   -0.0082   0.0004  -0.00097  0.00001   -0.01
 sum  21.8561   5.0036   -0.2716  -0.0512   0.02147  0.00014    -7.95 v+c   -3.66
 E_band         2.83912518 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2264   0.6331   -0.0016   0.0017   0.00000 -0.00000    11.39 s    -28.54
  p    2.5559   0.7869   -0.0958   0.0034   0.00160 -0.00006    -0.10 ns     0.13
  d   20.0136   4.6038   -0.7605   0.2164   0.12189 -0.00260    -1.88 cor  -28.42
  f    0.3813   0.0610   -0.0071   0.0005  -0.00092  0.00001   -0.01
 sum  23.1771   6.0848   -0.8651   0.2220   0.12257 -0.00265     9.41 v+c  -19.01
 E_band         3.48305867 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2116   1.0469    0.0021  -0.0012  -0.00000  0.00000    -3.27 s      0.11
  p    1.7371   1.5400   -0.0243  -0.0047   0.00087  0.00001     0.02 ns     0.00
  d    1.8825   0.3471   -0.0232   0.0012  -0.00457 -0.00008    -0.01 cor    0.11
  f    0.3841   0.0609   -0.0088   0.0004  -0.00102  0.00001   -0.01
 sum   4.2154   2.9948   -0.0542  -0.0042  -0.00473 -0.00007    -3.26 v+c   -3.15
 E_band         1.27895211 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2356   0.5583   -0.0012  -0.0013   0.00000  0.00000    -6.24 s      1.94
  p    2.6412   0.6955   -0.0915  -0.0007   0.00126 -0.00003    -0.03 ns    -0.01
  d   14.5092   2.5958   -0.2723  -0.0202   0.01551 -0.00052    -0.05 cor    1.93
  f    0.4140   0.0674   -0.0094   0.0004  -0.00104  0.00001   -0.01
 sum  17.8001   3.9170   -0.3744  -0.0217   0.01573 -0.00055    -6.33 v+c   -4.40
 E_band         2.18377279 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2332   0.5998   -0.0008  -0.0016   0.00000  0.00000    -8.04 s      4.49
  p    2.5124   0.7578   -0.0835  -0.0018   0.00129 -0.00002    -0.00 ns    -0.02
  d   18.4412   3.5879   -0.1594  -0.0498   0.01766  0.00019     0.22 cor    4.47
  f    0.3974   0.0643   -0.0091   0.0004  -0.00101  0.00001   -0.01
 sum  21.5842   5.0098   -0.2527  -0.0527   0.01794  0.00018    -7.83 v+c   -3.36
 E_band         2.83101024 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2361   0.6305   -0.0015   0.0019   0.00000 -0.00000    12.48 s    -30.21
  p    2.4816   0.7937   -0.0906   0.0036   0.00149 -0.00006    -0.10 ns     0.13
  d   20.5897   4.6051   -0.5936   0.2377   0.12763 -0.00298    -2.12 cor  -30.08
  f    0.3818   0.0614   -0.0080   0.0005  -0.00095  0.00001   -0.01
 sum  23.6892   6.0907   -0.6937   0.2438   0.12817 -0.00303    10.25 v+c  -19.83
 E_band         3.47668266 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7400   9.0000             0.0776           -0.00166
 E_band         4.89128277 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988408604735019     
 <SCF>:   QEL    21.910810570339606     
 <SCF>:   QEL    23.003583334935019     
 <SCF>:   QEL    24.084813959145990     
 <SCF>:   QEL    12.994842257164551     
 <SCF>:   QEL    21.917023951273919     
 <SCF>:   QEL    23.009814260059986     
 <SCF>:   QEL    24.090721487758092     

          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  12.98841  -0.01159  -0.00000    1  -0.00119   0.00083
       2   721  22  21.91081  -0.08919   0.00000    1  -0.00119   0.00083
       3   721  23  23.00358   0.00358   0.00000    1  -0.00119   0.00083
       4   721  24  24.08481   0.08481  -0.00000    1  -0.00119   0.00083
       5   721  13  12.99484  -0.00516   0.00000    2   0.00119  -0.00083
       6   721  22  21.91702  -0.08298   0.00000    2   0.00119  -0.00083
       7   721  23  23.00981   0.00981  -0.00000    2   0.00119  -0.00083
       8   721  24  24.09072   0.09072  -0.00000    2   0.00119  -0.00083

     total energy       -3090.29806855

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750579
 *******************************************************************************

     rms-error for type  1:  V =  4.1573D-03     B =  4.3974D-04
     rms-error for type  2:  V =  3.7920D-03     B =  6.2983D-04
     rms-error for type  3:  V =  8.2756D-03     B =  1.0171D-03
     rms-error for type  4:  V =  7.6798D-03     B =  1.1032D-02
     rms-error for type  5:  V =  3.5965D-03     B =  4.8873D-04
     rms-error for type  6:  V =  4.6357D-03     B =  5.8730D-04
     rms-error for type  7:  V =  3.9752D-03     B =  9.5877D-04
     rms-error for type  8:  V =  7.2871D-03     B =  1.0371D-02
     iter.  19     average:  V =  8.2756D-03     B =  1.1032D-02

     execution time for last iteration        11.093 sec


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


 *******************************************************************************
  19 ERR 0.828E-02 0.110E-01 EF  0.69788 -0.00009 D  33.740 M   0.0776  -0.0017
     ETOT      -3090.29806855    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  =  -1.648

          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    -109.395631     2     2    core     -
          Al     1  13   2  s  1/2      -6.757233     2     4    core     -
          Al     1  13   2  p  1/2      -4.000365
          Al     1  13   2  p  3/2      -3.968030     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633406     2     2    core     -
          Ti     2  22   2  s  1/2     -38.145952     2     4    core     -
          Ti     2  22   2  p  1/2     -31.701581
          Ti     2  22   2  p  3/2     -31.278593     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381263     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696644
          Ti     2  22   3  p  3/2      -1.648473     6    18    core     -

          V      3  23   1  s  1/2    -392.039948     2     2    core     -
          V      3  23   2  s  1/2     -42.996885     2     4    core     -
          V      3  23   2  p  1/2     -36.121041
          V      3  23   2  p  3/2     -35.600762     6    10    core     -
          V      3  23   3  s  1/2      -3.943071     2    12    core     -
          V      3  23   3  p  1/2      -2.086431
          V      3  23   3  p  3/2      -2.024949     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205893     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053346     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741264
          Cr     4  24   2  p  3/2     -40.107694     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494688     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464165
          Cr     4  24   3  p  3/2      -2.387436     6    18    core     -

          Al     5  13   1  s  1/2    -109.399175     2     2    core     -
          Al     5  13   2  s  1/2      -6.759878     2     4    core     -
          Al     5  13   2  p  1/2      -4.003042
          Al     5  13   2  p  3/2      -3.970702     6    10    core     -

          Ti     6  22   1  s  1/2    -355.636794     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149593     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705194
          Ti     6  22   2  p  3/2     -31.282208     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383958     2    12    core     -
          Ti     6  22   3  p  1/2      -1.699107
          Ti     6  22   3  p  3/2      -1.650913     6    18    core     -

          V      7  23   1  s  1/2    -392.043281     2     2    core     -
          V      7  23   2  s  1/2     -43.000254     2     4    core     -
          V      7  23   2  p  1/2     -36.124407
          V      7  23   2  p  3/2     -35.604128     6    10    core     -
          V      7  23   3  s  1/2      -3.945756     2    12    core     -
          V      7  23   3  p  1/2      -2.088955
          V      7  23   3  p  3/2      -2.027453     6    18    core     -

          Cr     8  24   1  s  1/2    -430.208143     2     2    core     -
          Cr     8  24   2  s  1/2     -48.055416     2     4    core     -
          Cr     8  24   2  p  1/2     -40.743351
          Cr     8  24   2  p  3/2     -40.109780     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496415     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465801
          Cr     8  24   3  p  3/2      -2.389060     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    -109.39566826      -345272.361    -0.997
   1   1s1/2  1/2  -1   2    -109.39559371       345272.487     0.997
                                                      0.126    -0.000

   1   2s1/2 -1/2  -1  12      -6.75727680       -23342.629    -1.000
   1   2s1/2  1/2  -1   3      -6.75718856        23342.619     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96808369        -3545.166    -1.000
   1   2p3/2 -1/2  -2   4      -3.96804789        -1185.016    -0.330
   1   2p1/2 -1/2   1   5      -4.00034727        -6004.074     0.330
   1   2p3/2  1/2  -2   3      -3.96801217         1178.464     0.336
   1   2p1/2  1/2   1   3      -4.00038297         6010.613    -0.336
   1   2p3/2  3/2  -2   3      -3.96797653         3545.180     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    -355.63341062     -1761353.296    -0.992
   2   1s1/2  1/2  -1   2    -355.63340126      1761353.285     0.992
                                                     -0.012    -0.000

   2   2s1/2 -1/2  -1   8     -38.14614981      -154126.307    -0.999
   2   2s1/2  1/2  -1   3     -38.14575464       154128.420     0.999
                                                      2.113    -0.000

   2   2p3/2 -3/2  -2  10     -31.27875021       -25845.572    -0.998
   2   2p3/2 -1/2  -2   3     -31.27864553        -8620.612    -0.332
   2   2p1/2 -1/2   1   5     -31.70152928       -45061.671     0.331
   2   2p3/2  1/2  -2   3     -31.27854090         8609.901     0.333
   2   2p1/2  1/2   1   3     -31.70163190        45072.016    -0.333
   2   2p3/2  3/2  -2   3     -31.27843632        25845.933     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38184349       -21236.978    -1.000
   2   3s1/2  1/2  -1   3      -3.38068251        21236.766     1.000
                                                     -0.211     0.000

   2   3p3/2 -3/2  -2  14      -1.64904872        -2970.035    -1.000
   2   3p3/2 -1/2  -2   4      -1.64865855        -1010.639    -0.312
   2   3p1/2 -1/2   1   5      -1.69645771        -5172.654     0.312
   2   3p3/2  1/2  -2   3      -1.64827464          970.752     0.354
   2   3p1/2  1/2   1   3      -1.69684205         5212.590    -0.354
   2   3p3/2  3/2  -2   3      -1.64789671         2969.976     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.875
                                      (S)             1.890
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000869

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03995827     -2023731.533    -0.991
   3   1s1/2  1/2  -1   2    -392.03993692      2023731.679     0.991
                                                      0.145    -0.000

   3   2s1/2 -1/2  -1   7     -42.99746225      -180151.996    -0.998
   3   2s1/2  1/2  -1   3     -42.99630833       180158.252     0.998
                                                      6.256    -0.000

   3   2p3/2 -3/2  -2   9     -35.60121892       -30274.880    -0.998
   3   2p3/2 -1/2  -2   3     -35.60091423       -10106.683    -0.331
   3   2p1/2 -1/2   1   5     -36.12089256       -52997.934     0.330
   3   2p3/2  1/2  -2   3     -35.60060989        10077.000     0.334
   3   2p1/2  1/2   1   3     -36.12119070        53026.543    -0.333
   3   2p3/2  3/2  -2   3     -35.60030591        30275.940     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94457143       -25399.141    -1.000
   3   3s1/2  1/2  -1   3      -3.94157085        25397.303     1.000
                                                     -1.837     0.000

   3   3p3/2 -3/2  -2  14      -2.02642032        -3601.984    -1.000
   3   3p3/2 -1/2  -2   4      -2.02540729        -1252.472    -0.290
   3   3p1/2 -1/2   1   5      -2.08597120        -6274.341     0.289
   3   3p3/2  1/2  -2   4      -2.02442714         1155.468     0.375
   3   3p1/2  1/2   1   4      -2.08695405         6371.760    -0.375
   3   3p3/2  3/2  -2   3      -2.02347687         3601.559     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.540
                                      (S)             4.564
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000862

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20588856     -2312157.911    -0.990
   4   1s1/2  1/2  -1   2    -430.20589834      2312156.638     0.990
                                                     -1.273     0.000

   4   2s1/2 -1/2  -1   7     -48.04938790      -209125.791    -0.998
   4   2s1/2  1/2  -1   3     -48.05730481       209081.454     0.998
                                                    -44.336     0.000

   4   2p3/2 -3/2  -2   9     -40.10459884       -35189.099    -0.998
   4   2p3/2 -1/2  -2   4     -40.10664953       -11633.744    -0.341
   4   2p1/2 -1/2   1   5     -40.74228581       -61971.963     0.340
   4   2p3/2  1/2  -2   3     -40.10871321        11825.922     0.324
   4   2p1/2  1/2   1   3     -40.74026816        61787.383    -0.323
   4   2p3/2  3/2  -2   3     -40.11079014        35181.615     0.998
                                                      0.113     0.000

   4   3s1/2 -1/2  -1  11      -4.48541553       -29932.186    -1.000
   4   3s1/2  1/2  -1   3      -4.50396059        29951.951     1.000
                                                     19.765    -0.000

   4   3p3/2 -3/2  -2  14      -2.37843448        -4283.006    -1.000
   4   3p3/2 -1/2  -2   4      -2.38357080        -1233.897    -0.516
   4   3p1/2 -1/2   1   5      -2.46804568        -7760.423     0.516
   4   3p3/2  1/2  -2   4      -2.38942895         1811.509     0.104
   4   3p1/2  1/2   1   4      -2.46215914         7178.352    -0.103
   4   3p3/2  3/2  -2   3      -2.39643915         4287.468     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -25.730
                                      (S)           -25.845
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001872

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39921160      -345272.894    -0.997
   5   1s1/2  1/2  -1   2    -109.39913789       345273.015     0.997
                                                      0.122    -0.000

   5   2s1/2 -1/2  -1  12      -6.75992112       -23344.486    -1.000
   5   2s1/2  1/2  -1   3      -6.75983411        23344.475     1.000
                                                     -0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.97075508        -3545.610    -1.000
   5   2p3/2 -1/2  -2   4      -3.97071981        -1185.115    -0.330
   5   2p1/2 -1/2   1   5      -4.00302407        -6004.868     0.330
   5   2p3/2  1/2  -2   3      -3.97068462         1178.660     0.336
   5   2p1/2  1/2   1   3      -4.00305924         6011.310    -0.336
   5   2p3/2  3/2  -2   3      -3.97064950         3545.624     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.112
                                      (S)             0.112
  *********************************************************


          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    -355.63679851     -1761353.098    -0.992
   6   1s1/2  1/2  -1   2    -355.63678875      1761353.095     0.992
                                                     -0.004    -0.000

   6   2s1/2 -1/2  -1   8     -38.14980173      -154126.201    -0.999
   6   2s1/2  1/2  -1   3     -38.14938407       154128.435     0.999
                                                      2.234    -0.000

   6   2p3/2 -3/2  -2  10     -31.28237435       -25845.506    -0.998
   6   2p3/2 -1/2  -2   3     -31.28226364        -8620.902    -0.332
   6   2p1/2 -1/2   1   5     -31.70514028       -45061.271     0.331
   6   2p3/2  1/2  -2   3     -31.28215298         8609.575     0.333
   6   2p1/2  1/2   1   3     -31.70524881        45072.213    -0.333
   6   2p3/2  3/2  -2   3     -31.28204239        25845.887     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38457130       -21241.968    -1.000
   6   3s1/2  1/2  -1   3      -3.38334378        21241.742     1.000
                                                     -0.226     0.000

   6   3p3/2 -3/2  -2  14      -1.65152234        -2971.176    -1.000
   6   3p3/2 -1/2  -2   4      -1.65110942        -1012.241    -0.310
   6   3p1/2 -1/2   1   5      -1.69891116        -5173.372     0.310
   6   3p3/2  1/2  -2   4      -1.65070351          970.071     0.355
   6   3p1/2  1/2   1   4      -1.69931752         5215.595    -0.355
   6   3p3/2  3/2  -2   3      -1.65030428         2971.113     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.990
                                      (S)             2.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000902

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04329208     -2023731.621    -0.991
   7   1s1/2  1/2  -1   2    -392.04327064      2023731.776     0.991
                                                      0.155    -0.000

   7   2s1/2 -1/2  -1   7     -43.00085508      -180152.031    -0.998
   7   2s1/2  1/2  -1   3     -42.99965379       180158.548     0.998
                                                      6.517    -0.000

   7   2p3/2 -3/2  -2   9     -35.60460276       -30274.869    -0.998
   7   2p3/2 -1/2  -2   3     -35.60428560       -10107.297    -0.331
   7   2p1/2 -1/2   1   5     -36.12425182       -52997.363     0.330
   7   2p3/2  1/2  -2   3     -35.60396882        10076.400     0.334
   7   2p1/2  1/2   1   3     -36.12456214        53027.141    -0.333
   7   2p3/2  3/2  -2   3     -35.60365242        30275.973     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.94731739       -25403.106    -1.000
   7   3s1/2  1/2  -1   3      -3.94419521        25401.180     1.000
                                                     -1.926     0.000

   7   3p3/2 -3/2  -2  14      -2.02898412        -3602.937    -1.000
   7   3p3/2 -1/2  -2   4      -2.02792885        -1255.021    -0.288
   7   3p1/2 -1/2   1   5      -2.08847756        -6273.700     0.288
   7   3p3/2  1/2  -2   4      -2.02690923         1154.099     0.376
   7   3p1/2  1/2   1   4      -2.08950001         6375.057    -0.376
   7   3p3/2  3/2  -2   3      -2.02592187         3602.491     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.721
                                      (S)             4.746
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000873

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.20813577     -2312158.398    -0.990
   8   1s1/2  1/2  -1   2    -430.20815000      2312157.031     0.990
                                                     -1.367     0.000

   8   2s1/2 -1/2  -1   7     -48.05118445      -209127.652    -0.998
   8   2s1/2  1/2  -1   3     -48.05964752       209080.294     0.998
                                                    -47.358     0.000

   8   2p3/2 -3/2  -2   9     -40.10647063       -35189.433    -0.998
   8   2p3/2 -1/2  -2   4     -40.10866230       -11627.315    -0.342
   8   2p1/2 -1/2   1   5     -40.74444521       -61978.295     0.341
   8   2p3/2  1/2  -2   3     -40.11086883        11832.798     0.323
   8   2p1/2  1/2   1   3     -40.74228785        61780.928    -0.322
   8   2p3/2  3/2  -2   3     -40.11309051        35181.438     0.998
                                                      0.121     0.000

   8   3s1/2 -1/2  -1  11      -4.48650165       -29933.751    -1.000
   8   3s1/2  1/2  -1   3      -4.50632850        29954.779     1.000
                                                     21.029    -0.000

   8   3p3/2 -3/2  -2  14      -2.37943408        -4283.431    -1.000
   8   3p3/2 -1/2  -2   4      -2.38486873        -1226.336    -0.527
   8   3p1/2 -1/2   1   5      -2.47000796        -7769.279     0.527
   8   3p3/2  1/2  -2   4      -2.39111171         1845.533     0.087
   8   3p1/2  1/2   1   4      -2.46373476         7145.338    -0.086
   8   3p3/2  3/2  -2   3      -2.39868664         4288.178     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -27.573
                                      (S)           -27.696
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001948


 *******************************************************************************
                                <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       -0.0318536385
                  INT       -0.0318536385     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002326889
                  INT       -0.0002326889     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000010405
                  INT        0.0000010405     RAT   1.0000000000
 IT   2  charge   DNS       -0.0393642583
                  INT       -0.0393642583     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009728411
                  INT       -0.0009728411     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001183952
                  INT       -0.0001183952     RAT   1.0000000000
 IT   3  charge   DNS       -0.0198641166
                  INT       -0.0198641166     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025580222
                  INT       -0.0025580222     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000384479
                  INT       -0.0000384479     RAT   1.0000000000
 IT   4  charge   DNS        0.0010509528
                  INT        0.0010509528     RAT   1.0000000000
 IT   4  spin     DNS        0.0015888722
                  INT        0.0015888722     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000388467
                  INT       -0.0000388467     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320233041
                  INT       -0.0320233041     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002110664
                  INT       -0.0002110664     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000012170
                  INT       -0.0000012170     RAT   1.0000000000
 IT   6  charge   DNS       -0.0420679808
                  INT       -0.0420679808     RAT   1.0000000000
 IT   6  spin     DNS       -0.0011240363
                  INT       -0.0011240363     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001007723
                  INT       -0.0001007723     RAT   1.0000000000
 IT   7  charge   DNS       -0.0252223492
                  INT       -0.0252223492     RAT   1.0000000000
 IT   7  spin     DNS       -0.0026590842
                  INT       -0.0026590842     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000323047
                  INT       -0.0000323047     RAT   1.0000000000
 IT   8  charge   DNS       -0.0042695632
                  INT       -0.0042695632     RAT   1.0000000000
 IT   8  spin     DNS        0.0025103445
                  INT        0.0025103445     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000981241
                  INT       -0.0000981241     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0021098940
 <SCF>:     TOTDOSEF    33.7408563332  TOTDOSEFX   33.7408563332

 <CHRDNS>:  TOTNOS       9.0021098940  DQ           0.0021098940
 <CHRDNS>:  TOTDOS      33.7408563332  TOTDOSX     33.7408563332


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00210989 els.
 E_F CORRECTION     -0.00006253
 NEW FERMI ENERGY    0.69781639


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1953   1.0484    0.0017  -0.0011  -0.00000  0.00000    -2.91 s      0.12
  p    1.7513   1.5389   -0.0212  -0.0044   0.00085  0.00001     0.02 ns     0.00
  d    1.8090   0.3403   -0.0153   0.0010  -0.00400 -0.00007    -0.01 cor    0.12
  f    0.3863   0.0605   -0.0071   0.0004  -0.00093  0.00001   -0.01
 sum   4.1418   2.9881   -0.0419  -0.0041  -0.00407 -0.00006    -2.91 v+c   -2.79
 E_band         1.28175979 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2282   0.5600   -0.0010  -0.0012   0.00000  0.00000    -5.90 s      1.89
  p    2.7343   0.6863   -0.0862  -0.0007   0.00122 -0.00003    -0.03 ns    -0.01
  d   15.2119   2.5972   -0.2655  -0.0187   0.01620 -0.00051    -0.05 cor    1.88
  f    0.4131   0.0671   -0.0075   0.0004  -0.00092  0.00001   -0.00
 sum  18.5876   3.9107   -0.3602  -0.0203   0.01650 -0.00054    -5.99 v+c   -4.12
 E_band         2.19065939 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2246   0.6019   -0.0006  -0.0015   0.00000  0.00000    -7.75 s      4.56
  p    2.5947   0.7497   -0.0784  -0.0018   0.00127 -0.00002    -0.00 ns    -0.02
  d   18.6396   3.5885   -0.1455  -0.0482   0.01849  0.00023     0.22 cor    4.54
  f    0.3968   0.0639   -0.0073   0.0003  -0.00090  0.00001   -0.00
 sum  21.8557   5.0041   -0.2317  -0.0511   0.01886  0.00022    -7.53 v+c   -2.99
 E_band         2.83903654 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2265   0.6331   -0.0013   0.0016   0.00000 -0.00000    10.29 s    -25.84
  p    2.5578   0.7867   -0.0848   0.0029   0.00146 -0.00006    -0.09 ns     0.12
  d   20.0126   4.6041   -0.6832   0.1971   0.11159 -0.00236    -1.71 cor  -25.73
  f    0.3813   0.0610   -0.0063   0.0004  -0.00085  0.00001   -0.00
 sum  23.1781   6.0849   -0.7756   0.2020   0.11221 -0.00241     8.49 v+c  -17.24
 E_band         3.48301620 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2116   1.0470    0.0020  -0.0011  -0.00000  0.00000    -2.88 s      0.11
  p    1.7380   1.5402   -0.0202  -0.0043   0.00079  0.00001     0.02 ns     0.00
  d    1.8827   0.3470   -0.0211   0.0010  -0.00413 -0.00008    -0.01 cor    0.11
  f    0.3842   0.0609   -0.0079   0.0004  -0.00093  0.00000   -0.01
 sum   4.2165   2.9952   -0.0472  -0.0039  -0.00428 -0.00006    -2.88 v+c   -2.77
 E_band         1.27890029 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2356   0.5583   -0.0009  -0.0012   0.00000  0.00000    -5.77 s      2.00
  p    2.6426   0.6956   -0.0809  -0.0008   0.00115 -0.00003    -0.02 ns    -0.01
  d   14.5079   2.5958   -0.2401  -0.0194   0.01432 -0.00045    -0.04 cor    1.99
  f    0.4141   0.0674   -0.0084   0.0003  -0.00095  0.00000   -0.00
 sum  17.8002   3.9171   -0.3304  -0.0211   0.01452 -0.00047    -5.84 v+c   -3.85
 E_band         2.18358678 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2332   0.5999   -0.0005  -0.0015   0.00000  0.00000    -7.65 s      4.75
  p    2.5136   0.7579   -0.0734  -0.0018   0.00117 -0.00001     0.00 ns    -0.03
  d   18.4375   3.5877   -0.1304  -0.0494   0.01529  0.00026     0.24 cor    4.72
  f    0.3975   0.0643   -0.0082   0.0003  -0.00092  0.00000   -0.00
 sum  21.5818   5.0097   -0.2124  -0.0525   0.01554  0.00025    -7.42 v+c   -2.70
 E_band         2.83060996 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2361   0.6304   -0.0011   0.0018   0.00000 -0.00000    11.49 s    -27.70
  p    2.4835   0.7935   -0.0801   0.0032   0.00136 -0.00005    -0.09 ns     0.12
  d   20.5892   4.6050   -0.5354   0.2198   0.11805 -0.00275    -1.96 cor  -27.57
  f    0.3819   0.0614   -0.0072   0.0004  -0.00087  0.00001   -0.00
 sum  23.6907   6.0903   -0.6238   0.2251   0.11854 -0.00279     9.44 v+c  -18.13
 E_band         3.47640937 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7409   9.0000             0.0685           -0.00146
 E_band         4.89088085 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988109383407853     
 <SCF>:   QEL    21.910652639082631     
 <SCF>:   QEL    23.004106704453786     
 <SCF>:   QEL    24.084890207855242     
 <SCF>:   QEL    12.995176158093610     
 <SCF>:   QEL    21.917094645327936     
 <SCF>:   QEL    23.009723466446871     
 <SCF>:   QEL    24.090316036518981     

          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  12.98811  -0.01189  -0.00000    1  -0.00116   0.00081
       2   721  22  21.91065  -0.08935   0.00000    1  -0.00116   0.00081
       3   721  23  23.00411   0.00411   0.00000    1  -0.00116   0.00081
       4   721  24  24.08489   0.08489   0.00000    1  -0.00116   0.00081
       5   721  13  12.99518  -0.00482   0.00000    2   0.00116  -0.00081
       6   721  22  21.91709  -0.08291  -0.00000    2   0.00116  -0.00081
       7   721  23  23.00972   0.00972  -0.00000    2   0.00116  -0.00081
       8   721  24  24.09032   0.09032   0.00000    2   0.00116  -0.00081

     total energy       -3090.29808842

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750583
 *******************************************************************************

     rms-error for type  1:  V =  3.3989D-03     B =  5.1098D-04
     rms-error for type  2:  V =  3.1744D-03     B =  4.7003D-04
     rms-error for type  3:  V =  1.3178D-03     B =  5.1368D-04
     rms-error for type  4:  V =  7.4123D-03     B =  9.3944D-03
     rms-error for type  5:  V =  5.2905D-03     B =  5.4335D-04
     rms-error for type  6:  V =  1.8040D-03     B =  4.7527D-04
     rms-error for type  7:  V =  2.3171D-03     B =  4.5067D-04
     rms-error for type  8:  V =  1.6022D-03     B =  8.8113D-03
     iter.  20     average:  V =  7.4123D-03     B =  9.3944D-03

     execution time for last iteration        11.093 sec


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


 *******************************************************************************
  20 ERR 0.741E-02 0.939E-02 EF  0.69782 -0.00006 D  33.741 M   0.0685  -0.0015
     ETOT      -3090.29808842    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  =  -1.648

          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    -109.395640     2     2    core     -
          Al     1  13   2  s  1/2      -6.757015     2     4    core     -
          Al     1  13   2  p  1/2      -4.000170
          Al     1  13   2  p  3/2      -3.967835     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633803     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146114     2     4    core     -
          Ti     2  22   2  p  1/2     -31.701772
          Ti     2  22   2  p  3/2     -31.278783     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381234     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696615
          Ti     2  22   3  p  3/2      -1.648443     6    18    core     -

          V      3  23   1  s  1/2    -392.040465     2     2    core     -
          V      3  23   2  s  1/2     -42.997141     2     4    core     -
          V      3  23   2  p  1/2     -36.121333
          V      3  23   2  p  3/2     -35.601051     6    10    core     -
          V      3  23   3  s  1/2      -3.943056     2    12    core     -
          V      3  23   3  p  1/2      -2.086412
          V      3  23   3  p  3/2      -2.024928     6    18    core     -

          Cr     4  24   1  s  1/2    -430.206850     2     2    core     -
          Cr     4  24   2  s  1/2     -48.053879     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741855
          Cr     4  24   2  p  3/2     -40.108281     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494674     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464147
          Cr     4  24   3  p  3/2      -2.387415     6    18    core     -

          Al     5  13   1  s  1/2    -109.399091     2     2    core     -
          Al     5  13   2  s  1/2      -6.759585     2     4    core     -
          Al     5  13   2  p  1/2      -4.002771
          Al     5  13   2  p  3/2      -3.970432     6    10    core     -

          Ti     6  22   1  s  1/2    -355.637151     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149723     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705354
          Ti     6  22   2  p  3/2     -31.282366     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383915     2    12    core     -
          Ti     6  22   3  p  1/2      -1.699067
          Ti     6  22   3  p  3/2      -1.650872     6    18    core     -

          V      7  23   1  s  1/2    -392.043765     2     2    core     -
          V      7  23   2  s  1/2     -43.000488     2     4    core     -
          V      7  23   2  p  1/2     -36.124673
          V      7  23   2  p  3/2     -35.604392     6    10    core     -
          V      7  23   3  s  1/2      -3.945741     2    12    core     -
          V      7  23   3  p  1/2      -2.088937
          V      7  23   3  p  3/2      -2.027434     6    18    core     -

          Cr     8  24   1  s  1/2    -430.209057     2     2    core     -
          Cr     8  24   2  s  1/2     -48.055918     2     4    core     -
          Cr     8  24   2  p  1/2     -40.743910
          Cr     8  24   2  p  3/2     -40.110335     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496398     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465780
          Cr     8  24   3  p  3/2      -2.389037     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    -109.39567646      -345272.420    -0.997
   1   1s1/2  1/2  -1   2    -109.39560261       345272.544     0.997
                                                      0.124    -0.000

   1   2s1/2 -1/2  -1  12      -6.75705830       -23342.759    -1.000
   1   2s1/2  1/2  -1   3      -6.75697087        23342.749     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96788788        -3545.201    -1.000
   1   2p3/2 -1/2  -2   4      -3.96785242        -1184.997    -0.330
   1   2p1/2 -1/2   1   5      -4.00015250        -6004.165     0.330
   1   2p3/2  1/2  -2   3      -3.96781703         1178.505     0.336
   1   2p1/2  1/2   1   3      -4.00018787         6010.643    -0.336
   1   2p3/2  3/2  -2   3      -3.96778172         3545.215     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.115
                                      (S)             0.115
  *********************************************************


          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    -355.63380761     -1761353.543    -0.992
   2   1s1/2  1/2  -1   2    -355.63379823      1761353.531     0.992
                                                     -0.011    -0.000

   2   2s1/2 -1/2  -1   8     -38.14630957      -154126.782    -0.999
   2   2s1/2  1/2  -1   3     -38.14591830       154128.874     0.999
                                                      2.092    -0.000

   2   2p3/2 -3/2  -2  10     -31.27893859       -25845.681    -0.998
   2   2p3/2 -1/2  -2   3     -31.27883493        -8620.595    -0.332
   2   2p1/2 -1/2   1   5     -31.70172165       -45061.908     0.331
   2   2p3/2  1/2  -2   3     -31.27873131         8609.989     0.333
   2   2p1/2  1/2   1   3     -31.70182327        45072.153    -0.333
   2   2p3/2  3/2  -2   3     -31.27862775        25846.039     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38180871       -21237.175    -1.000
   2   3s1/2  1/2  -1   3      -3.38065906        21236.966     1.000
                                                     -0.209     0.000

   2   3p3/2 -3/2  -2  14      -1.64901345        -2970.067    -1.000
   2   3p3/2 -1/2  -2   4      -1.64862712        -1010.442    -0.312
   2   3p1/2 -1/2   1   5      -1.69643035        -5172.919     0.312
   2   3p3/2  1/2  -2   3      -1.64824695          970.943     0.354
   2   3p1/2  1/2   1   3      -1.69681094         5212.467    -0.354
   2   3p3/2  3/2  -2   3      -1.64787264         2970.009     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.857
                                      (S)             1.871
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000861

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04047528     -2023731.810    -0.991
   3   1s1/2  1/2  -1   2    -392.04045404      2023731.955     0.991
                                                      0.145    -0.000

   3   2s1/2 -1/2  -1   7     -42.99771331      -180152.602    -0.998
   3   2s1/2  1/2  -1   3     -42.99656917       180158.805     0.998
                                                      6.203    -0.000

   3   2p3/2 -3/2  -2   9     -35.60150385       -30275.015    -0.998
   3   2p3/2 -1/2  -2   3     -35.60120175       -10106.600    -0.331
   3   2p1/2 -1/2   1   5     -36.12118510       -52998.281     0.330
   3   2p3/2  1/2  -2   3     -35.60089998        10077.168     0.334
   3   2p1/2  1/2   1   3     -36.12148072        53026.649    -0.333
   3   2p3/2  3/2  -2   3     -35.60059856        30276.065     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94454362       -25399.555    -1.000
   3   3s1/2  1/2  -1   3      -3.94156819        25397.734     1.000
                                                     -1.821     0.000

   3   3p3/2 -3/2  -2  14      -2.02638765        -3602.060    -1.000
   3   3p3/2 -1/2  -2   4      -2.02538337        -1252.035    -0.290
   3   3p1/2 -1/2   1   5      -2.08595581        -6274.943     0.290
   3   3p3/2  1/2  -2   4      -2.02441140         1155.844     0.374
   3   3p1/2  1/2   1   4      -2.08693045         6371.545    -0.374
   3   3p3/2  3/2  -2   3      -2.02346882         3601.639     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.502
                                      (S)             4.526
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000855

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20684455     -2312158.451    -0.990
   4   1s1/2  1/2  -1   2    -430.20685556      2312157.172     0.990
                                                     -1.279     0.000

   4   2s1/2 -1/2  -1   7     -48.04991146      -209126.916    -0.998
   4   2s1/2  1/2  -1   3     -48.05784695       209082.487     0.998
                                                    -44.429     0.000

   4   2p3/2 -3/2  -2   9     -40.10517857       -35189.338    -0.998
   4   2p3/2 -1/2  -2   4     -40.10723420       -11633.594    -0.341
   4   2p1/2 -1/2   1   5     -40.74288016       -61972.582     0.340
   4   2p3/2  1/2  -2   3     -40.10930289        11826.239     0.324
   4   2p1/2  1/2   1   3     -40.74085759        61787.551    -0.323
   4   2p3/2  3/2  -2   3     -40.11138490        35181.837     0.998
                                                      0.113     0.000

   4   3s1/2 -1/2  -1  11      -4.48537763       -29933.067    -1.000
   4   3s1/2  1/2  -1   3      -4.50397129        29952.832     1.000
                                                     19.765    -0.000

   4   3p3/2 -3/2  -2  14      -2.37838868        -4283.166    -1.000
   4   3p3/2 -1/2  -2   4      -2.38353678        -1233.635    -0.517
   4   3p1/2 -1/2   1   5      -2.46803968        -7761.023     0.516
   4   3p3/2  1/2  -2   4      -2.38941000         1812.860     0.103
   4   3p1/2  1/2   1   4      -2.46213806         7177.338    -0.103
   4   3p3/2  3/2  -2   3      -2.39644196         4287.628     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -25.828
                                      (S)           -25.943
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001880

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39912716      -345272.941    -0.997
   5   1s1/2  1/2  -1   2    -109.39905415       345273.061     0.997
                                                      0.120    -0.000

   5   2s1/2 -1/2  -1  12      -6.75962815       -23344.590    -1.000
   5   2s1/2  1/2  -1   3      -6.75954195        23344.579     1.000
                                                     -0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.97048383        -3545.639    -1.000
   5   2p3/2 -1/2  -2   4      -3.97044889        -1185.094    -0.330
   5   2p1/2 -1/2   1   5      -4.00275379        -6004.948     0.330
   5   2p3/2  1/2  -2   3      -3.97041402         1178.699     0.336
   5   2p1/2  1/2   1   3      -4.00278864         6011.330    -0.336
   5   2p3/2  3/2  -2   3      -3.97037923         3545.652     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.111
                                      (S)             0.110
  *********************************************************


          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    -355.63715572     -1761353.334    -0.992
   6   1s1/2  1/2  -1   2    -355.63714594      1761353.331     0.992
                                                     -0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.14993014      -154126.653    -0.999
   6   2s1/2  1/2  -1   3     -38.14951669       154128.864     0.999
                                                      2.211    -0.000

   6   2p3/2 -3/2  -2  10     -31.28253031       -25845.611    -0.998
   6   2p3/2 -1/2  -2   3     -31.28242071        -8620.880    -0.332
   6   2p1/2 -1/2   1   5     -31.70530032       -45061.504     0.331
   6   2p3/2  1/2  -2   3     -31.28231116         8609.666     0.333
   6   2p1/2  1/2   1   3     -31.70540777        45072.336    -0.333
   6   2p3/2  3/2  -2   3     -31.28220166        25845.988     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38452311       -21242.118    -1.000
   6   3s1/2  1/2  -1   3      -3.38330788        21241.895     1.000
                                                     -0.223     0.000

   6   3p3/2 -3/2  -2  14      -1.65147518        -2971.198    -1.000
   6   3p3/2 -1/2  -2   4      -1.65106645        -1012.023    -0.311
   6   3p1/2 -1/2   1   5      -1.69887235        -5173.639     0.311
   6   3p3/2  1/2  -2   4      -1.65066459          970.273     0.355
   6   3p1/2  1/2   1   4      -1.69927466         5215.440    -0.355
   6   3p3/2  3/2  -2   3      -1.65026928         2971.136     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.970
                                      (S)             1.985
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000894

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04377536     -2023731.885    -0.991
   7   1s1/2  1/2  -1   2    -392.04375402      2023732.040     0.991
                                                      0.154    -0.000

   7   2s1/2 -1/2  -1   7     -43.00108290      -180152.608    -0.998
   7   2s1/2  1/2  -1   3     -42.99989217       180159.067     0.998
                                                      6.459    -0.000

   7   2p3/2 -3/2  -2   9     -35.60486309       -30274.998    -0.998
   7   2p3/2 -1/2  -2   3     -35.60454871       -10107.202    -0.331
   7   2p1/2 -1/2   1   5     -36.12452003       -52997.709     0.330
   7   2p3/2  1/2  -2   3     -35.60423471        10076.576     0.334
   7   2p1/2  1/2   1   3     -36.12482764        53027.227    -0.333
   7   2p3/2  3/2  -2   3     -35.60392107        30276.092     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.94728812       -25403.464    -1.000
   7   3s1/2  1/2  -1   3      -3.94419308        25401.556     1.000
                                                     -1.908     0.000

   7   3p3/2 -3/2  -2  14      -2.02895141        -3603.001    -1.000
   7   3p3/2 -1/2  -2   4      -2.02790560        -1254.541    -0.288
   7   3p1/2 -1/2   1   5      -2.08846316        -6274.321     0.288
   7   3p3/2  1/2  -2   4      -2.02689481         1154.497     0.376
   7   3p1/2  1/2   1   4      -2.08947675         6374.796    -0.376
   7   3p3/2  3/2  -2   3      -2.02591574         3602.560     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.680
                                      (S)             4.705
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000866

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.20904941     -2312158.925    -0.990
   8   1s1/2  1/2  -1   2    -430.20906486      2312157.552     0.990
                                                     -1.373     0.000

   8   2s1/2 -1/2  -1   7     -48.05167797      -209128.734    -0.998
   8   2s1/2  1/2  -1   3     -48.06015767       209081.295     0.998
                                                    -47.439     0.000

   8   2p3/2 -3/2  -2   9     -40.10701849       -35189.663    -0.998
   8   2p3/2 -1/2  -2   4     -40.10921460       -11627.186    -0.342
   8   2p1/2 -1/2   1   5     -40.74500653       -61978.879     0.341
   8   2p3/2  1/2  -2   3     -40.11142563        11833.088     0.323
   8   2p1/2  1/2   1   3     -40.74284476        61781.106    -0.322
   8   2p3/2  3/2  -2   3     -40.11365188        35181.654     0.998
                                                      0.121     0.000

   8   3s1/2 -1/2  -1  11      -4.48646264       -29934.559    -1.000
   8   3s1/2  1/2  -1   3      -4.50633345        29955.584     1.000
                                                     21.025    -0.000

   8   3p3/2 -3/2  -2  14      -2.37938881        -4283.576    -1.000
   8   3p3/2 -1/2  -2   4      -2.38483390        -1226.120    -0.527
   8   3p1/2 -1/2   1   5      -2.46999900        -7769.799     0.527
   8   3p3/2  1/2  -2   4      -2.39109042         1846.788     0.086
   8   3p1/2  1/2   1   4      -2.46371226         7144.388    -0.086
   8   3p3/2  3/2  -2   3      -2.39868544         4288.321     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -27.664
                                      (S)           -27.787
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001956


 *******************************************************************************
                                <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       -0.0318466764
                  INT       -0.0318466764     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002330881
                  INT       -0.0002330881     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000011380
                  INT        0.0000011380     RAT   1.0000000001
 IT   2  charge   DNS       -0.0394160244
                  INT       -0.0394160244     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009663092
                  INT       -0.0009663092     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001192406
                  INT       -0.0001192406     RAT   1.0000000000
 IT   3  charge   DNS       -0.0198978629
                  INT       -0.0198978629     RAT   1.0000000000
 IT   3  spin     DNS       -0.0025549150
                  INT       -0.0025549150     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000394597
                  INT       -0.0000394597     RAT   1.0000000000
 IT   4  charge   DNS        0.0010570271
                  INT        0.0010570271     RAT   1.0000000000
 IT   4  spin     DNS        0.0016053208
                  INT        0.0016053208     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000401108
                  INT       -0.0000401108     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320170550
                  INT       -0.0320170550     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002112991
                  INT       -0.0002112991     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000011151
                  INT       -0.0000011151     RAT   1.0000000000
 IT   6  charge   DNS       -0.0421076421
                  INT       -0.0421076421     RAT   1.0000000000
 IT   6  spin     DNS       -0.0011189120
                  INT       -0.0011189120     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001015402
                  INT       -0.0001015402     RAT   1.0000000000
 IT   7  charge   DNS       -0.0252411404
                  INT       -0.0252411404     RAT   1.0000000000
 IT   7  spin     DNS       -0.0026575370
                  INT       -0.0026575370     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000332144
                  INT       -0.0000332144     RAT   1.0000000000
 IT   8  charge   DNS       -0.0042575269
                  INT       -0.0042575269     RAT   1.0000000000
 IT   8  spin     DNS        0.0025238978
                  INT        0.0025238978     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000993812
                  INT       -0.0000993812     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9989900830
 <SCF>:     TOTDOSEF    33.7692370222  TOTDOSEFX   33.7692370222

 <CHRDNS>:  TOTNOS       8.9989900830  DQ          -0.0010099170
 <CHRDNS>:  TOTDOS      33.7692370222  TOTDOSX     33.7692370222


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00100992 els.
 E_F CORRECTION      0.00002991
 NEW FERMI ENERGY    0.69784630


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1954   1.0484    0.0017  -0.0011  -0.00000  0.00000    -2.93 s      0.11
  p    1.7537   1.5389   -0.0215  -0.0044   0.00086  0.00001     0.02 ns     0.00
  d    1.8091   0.3404   -0.0154   0.0010  -0.00401 -0.00007    -0.01 cor    0.12
  f    0.3865   0.0605   -0.0071   0.0004  -0.00093  0.00001   -0.01
 sum   4.1446   2.9882   -0.0423  -0.0041  -0.00408 -0.00006    -2.92 v+c   -2.81
 E_band         1.28186763 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2285   0.5601   -0.0011  -0.0012   0.00000  0.00000    -5.91 s      1.87
  p    2.7379   0.6863   -0.0867  -0.0007   0.00122 -0.00003    -0.03 ns    -0.01
  d   15.2196   2.5972   -0.2669  -0.0187   0.01611 -0.00052    -0.06 cor    1.86
  f    0.4134   0.0671   -0.0075   0.0004  -0.00092  0.00001   -0.01
 sum  18.5993   3.9107   -0.3621  -0.0202   0.01641 -0.00054    -6.00 v+c   -4.15
 E_band         2.19078069 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2248   0.6019   -0.0006  -0.0015   0.00000  0.00000    -7.75 s      4.53
  p    2.5985   0.7497   -0.0789  -0.0018   0.00127 -0.00002    -0.00 ns    -0.02
  d   18.6563   3.5884   -0.1480  -0.0480   0.01856  0.00022     0.22 cor    4.50
  f    0.3970   0.0639   -0.0073   0.0003  -0.00090  0.00001   -0.00
 sum  21.8766   5.0040   -0.2349  -0.0509   0.01893  0.00021    -7.53 v+c   -3.03
 E_band         2.83911915 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2267   0.6331   -0.0013   0.0016   0.00000 -0.00000    10.34 s    -25.94
  p    2.5615   0.7868   -0.0854   0.0029   0.00147 -0.00006    -0.09 ns     0.12
  d   20.0327   4.6039   -0.6883   0.1977   0.11196 -0.00237    -1.72 cor  -25.83
  f    0.3816   0.0610   -0.0064   0.0004  -0.00085  0.00001   -0.00
 sum  23.2024   6.0848   -0.7814   0.2026   0.11258 -0.00242     8.53 v+c  -17.30
 E_band         3.48313136 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2117   1.0470    0.0020  -0.0011  -0.00000  0.00000    -2.90 s      0.11
  p    1.7404   1.5401   -0.0205  -0.0043   0.00079  0.00001     0.02 ns     0.00
  d    1.8828   0.3471   -0.0212   0.0010  -0.00414 -0.00008    -0.01 cor    0.11
  f    0.3844   0.0609   -0.0079   0.0004  -0.00093  0.00000   -0.01
 sum   4.2194   2.9951   -0.0476  -0.0039  -0.00429 -0.00006    -2.89 v+c   -2.78
 E_band         1.27896283 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.5583   -0.0009  -0.0012   0.00000  0.00000    -5.78 s      1.98
  p    2.6461   0.6956   -0.0814  -0.0008   0.00115 -0.00003    -0.02 ns    -0.01
  d   14.5153   2.5957   -0.2417  -0.0194   0.01426 -0.00045    -0.04 cor    1.97
  f    0.4144   0.0674   -0.0085   0.0003  -0.00095  0.00000   -0.00
 sum  17.8117   3.9171   -0.3325  -0.0210   0.01446 -0.00048    -5.85 v+c   -3.88
 E_band         2.18365594 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2335   0.5999   -0.0005  -0.0015   0.00000  0.00000    -7.65 s      4.71
  p    2.5172   0.7579   -0.0739  -0.0018   0.00117 -0.00002     0.00 ns    -0.02
  d   18.4520   3.5877   -0.1329  -0.0492   0.01535  0.00026     0.23 cor    4.68
  f    0.3978   0.0643   -0.0082   0.0003  -0.00092  0.00000   -0.00
 sum  21.6004   5.0098   -0.2155  -0.0523   0.01560  0.00025    -7.42 v+c   -2.74
 E_band         2.83078270 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2363   0.6304   -0.0012   0.0018   0.00000 -0.00000    11.53 s    -27.79
  p    2.4870   0.7936   -0.0806   0.0032   0.00137 -0.00005    -0.09 ns     0.12
  d   20.6061   4.6050   -0.5398   0.2203   0.11835 -0.00276    -1.96 cor  -27.66
  f    0.3821   0.0614   -0.0072   0.0004  -0.00087  0.00001   -0.00
 sum  23.7116   6.0904   -0.6288   0.2257   0.11885 -0.00280     9.48 v+c  -18.19
 E_band         3.47660062 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7692   9.0000             0.0689           -0.00147
 E_band         4.89111174 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988213998032919     
 <SCF>:   QEL    21.910690066109989     
 <SCF>:   QEL    23.003999224122346     
 <SCF>:   QEL    24.084813739580429     
 <SCF>:   QEL    12.995100374838733     
 <SCF>:   QEL    21.917051040880217     
 <SCF>:   QEL    23.009788545298665     
 <SCF>:   QEL    24.090399483963580     

          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  12.98821  -0.01179  -0.00000    1  -0.00117   0.00082
       2   721  22  21.91069  -0.08931  -0.00000    1  -0.00117   0.00082
       3   721  23  23.00400   0.00400  -0.00000    1  -0.00117   0.00082
       4   721  24  24.08481   0.08481   0.00000    1  -0.00117   0.00082
       5   721  13  12.99510  -0.00490   0.00000    2   0.00117  -0.00082
       6   721  22  21.91705  -0.08295  -0.00000    2   0.00117  -0.00082
       7   721  23  23.00979   0.00979  -0.00000    2   0.00117  -0.00082
       8   721  24  24.09040   0.09040  -0.00000    2   0.00117  -0.00082

     total energy       -3090.29808589

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750589
 *******************************************************************************

     rms-error for type  1:  V =  1.8617D-03     B =  4.8721D-04
     rms-error for type  2:  V =  2.9354D-03     B =  4.5468D-04
     rms-error for type  3:  V =  1.2765D-03     B =  5.3163D-04
     rms-error for type  4:  V =  6.3932D-03     B =  9.5206D-03
     rms-error for type  5:  V =  4.2683D-03     B =  5.1977D-04
     rms-error for type  6:  V =  2.3382D-03     B =  4.5602D-04
     rms-error for type  7:  V =  2.0384D-03     B =  4.6554D-04
     rms-error for type  8:  V =  2.1158D-03     B =  8.9361D-03
     iter.  21     average:  V =  6.3932D-03     B =  9.5206D-03

     execution time for last iteration        11.098 sec


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


 *******************************************************************************
  21 ERR 0.639E-02 0.952E-02 EF  0.69785  0.00003 D  33.769 M   0.0689  -0.0015
     ETOT      -3090.29808589    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  =  -1.648

          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    -109.395675     2     2    core     -
          Al     1  13   2  s  1/2      -6.757084     2     4    core     -
          Al     1  13   2  p  1/2      -4.000230
          Al     1  13   2  p  3/2      -3.967895     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633732     2     2    core     -
          Ti     2  22   2  s  1/2     -38.145972     2     4    core     -
          Ti     2  22   2  p  1/2     -31.701636
          Ti     2  22   2  p  3/2     -31.278647     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381172     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696562
          Ti     2  22   3  p  3/2      -1.648391     6    18    core     -

          V      3  23   1  s  1/2    -392.040572     2     2    core     -
          V      3  23   2  s  1/2     -42.997112     2     4    core     -
          V      3  23   2  p  1/2     -36.121318
          V      3  23   2  p  3/2     -35.601036     6    10    core     -
          V      3  23   3  s  1/2      -3.943019     2    12    core     -
          V      3  23   3  p  1/2      -2.086380
          V      3  23   3  p  3/2      -2.024897     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207389     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054073     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742093
          Cr     4  24   2  p  3/2     -40.108515     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494674     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464146
          Cr     4  24   3  p  3/2      -2.387414     6    18    core     -

          Al     5  13   1  s  1/2    -109.399089     2     2    core     -
          Al     5  13   2  s  1/2      -6.759622     2     4    core     -
          Al     5  13   2  p  1/2      -4.002799
          Al     5  13   2  p  3/2      -3.970460     6    10    core     -

          Ti     6  22   1  s  1/2    -355.637072     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149577     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705213
          Ti     6  22   2  p  3/2     -31.282225     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383851     2    12    core     -
          Ti     6  22   3  p  1/2      -1.699012
          Ti     6  22   3  p  3/2      -1.650818     6    18    core     -

          V      7  23   1  s  1/2    -392.043854     2     2    core     -
          V      7  23   2  s  1/2     -43.000448     2     4    core     -
          V      7  23   2  p  1/2     -36.124647
          V      7  23   2  p  3/2     -35.604365     6    10    core     -
          V      7  23   3  s  1/2      -3.945700     2    12    core     -
          V      7  23   3  p  1/2      -2.088902
          V      7  23   3  p  3/2      -2.027400     6    18    core     -

          Cr     8  24   1  s  1/2    -430.209571     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056095     2     4    core     -
          Cr     8  24   2  p  1/2     -40.744130
          Cr     8  24   2  p  3/2     -40.110551     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496398     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465780
          Cr     8  24   3  p  3/2      -2.389037     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    -109.39571058      -345272.504    -0.997
   1   1s1/2  1/2  -1   2    -109.39563929       345272.625     0.997
                                                      0.121    -0.000

   1   2s1/2 -1/2  -1  12      -6.75712588       -23342.700    -1.000
   1   2s1/2  1/2  -1   3      -6.75704144        23342.691     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96794630        -3545.190    -1.000
   1   2p3/2 -1/2  -2   4      -3.96791203        -1184.883    -0.330
   1   2p1/2 -1/2   1   5      -4.00021317        -6004.255     0.330
   1   2p3/2  1/2  -2   3      -3.96787783         1178.610     0.336
   1   2p1/2  1/2   1   3      -4.00024736         6010.515    -0.336
   1   2p3/2  3/2  -2   3      -3.96784370         3545.203     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.113
                                      (S)             0.113
  *********************************************************


          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    -355.63373666     -1761353.693    -0.992
   2   1s1/2  1/2  -1   2    -355.63372742      1761353.685     0.992
                                                     -0.008    -0.000

   2   2s1/2 -1/2  -1   8     -38.14616712      -154126.856    -0.999
   2   2s1/2  1/2  -1   3     -38.14577756       154128.940     0.999
                                                      2.084    -0.000

   2   2p3/2 -3/2  -2  10     -31.27880164       -25845.702    -0.998
   2   2p3/2 -1/2  -2   3     -31.27869841        -8620.580    -0.332
   2   2p1/2 -1/2   1   5     -31.70158595       -45061.964     0.331
   2   2p3/2  1/2  -2   3     -31.27859523         8610.018     0.333
   2   2p1/2  1/2   1   3     -31.70168715        45072.166    -0.333
   2   2p3/2  3/2  -2   3     -31.27849210        25846.058     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38174440       -21236.829    -1.000
   2   3s1/2  1/2  -1   3      -3.38059899        21236.621     1.000
                                                     -0.208     0.000

   2   3p3/2 -3/2  -2  14      -1.64895977        -2969.996    -1.000
   2   3p3/2 -1/2  -2   4      -1.64857485        -1010.343    -0.312
   2   3p1/2 -1/2   1   5      -1.69637815        -5172.873     0.312
   2   3p3/2  1/2  -2   3      -1.64819602          970.985     0.354
   2   3p1/2  1/2   1   3      -1.69675740         5212.279    -0.354
   2   3p3/2  3/2  -2   3      -1.64782303         2969.938     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.854
                                      (S)             1.868
  *********************************************************


          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    -392.04058202     -2023732.052    -0.991
   3   1s1/2  1/2  -1   2    -392.04056143      2023732.199     0.991
                                                      0.148    -0.000

   3   2s1/2 -1/2  -1   7     -42.99769063      -180152.803    -0.998
   3   2s1/2  1/2  -1   3     -42.99653430       180159.079     0.998
                                                      6.276    -0.000

   3   2p3/2 -3/2  -2   9     -35.60149329       -30275.064    -0.998
   3   2p3/2 -1/2  -2   3     -35.60118804       -10106.772    -0.331
   3   2p1/2 -1/2   1   5     -36.12116940       -52998.231     0.330
   3   2p3/2  1/2  -2   3     -35.60088315        10077.035     0.334
   3   2p1/2  1/2   1   3     -36.12146808        53026.892    -0.333
   3   2p3/2  3/2  -2   3     -35.60057860        30276.127     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94452219       -25399.364    -1.000
   3   3s1/2  1/2  -1   3      -3.94151485        25397.513     1.000
                                                     -1.850     0.000

   3   3p3/2 -3/2  -2  14      -2.02637190        -3602.021    -1.000
   3   3p3/2 -1/2  -2   4      -2.02535661        -1252.604    -0.290
   3   3p1/2 -1/2   1   5      -2.08591933        -6274.285     0.289
   3   3p3/2  1/2  -2   4      -2.02437435         1155.389     0.375
   3   3p1/2  1/2   1   4      -2.08690431         6371.917    -0.375
   3   3p3/2  3/2  -2   3      -2.02342209         3601.594     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.548
                                      (S)             4.573
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000864

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20738454     -2312158.927    -0.990
   4   1s1/2  1/2  -1   2    -430.20739432      2312157.702     0.990
                                                     -1.225     0.000

   4   2s1/2 -1/2  -1   7     -48.05026479      -209126.771    -0.998
   4   2s1/2  1/2  -1   3     -48.05788076       209084.121     0.998
                                                    -42.650     0.000

   4   2p3/2 -3/2  -2   9     -40.10553764       -35189.354    -0.998
   4   2p3/2 -1/2  -2   4     -40.10751088       -11637.425    -0.341
   4   2p1/2 -1/2   1   5     -40.74307562       -61969.251     0.340
   4   2p3/2  1/2  -2   3     -40.10949615        11822.300     0.324
   4   2p1/2  1/2   1   3     -40.74113462        61791.685    -0.323
   4   2p3/2  3/2  -2   3     -40.11149368        35182.155     0.998
                                                      0.109     0.000

   4   3s1/2 -1/2  -1  11      -4.48575402       -29933.542    -1.000
   4   3s1/2  1/2  -1   3      -4.50359499        29952.564     1.000
                                                     19.022    -0.000

   4   3p3/2 -3/2  -2  14      -2.37875397        -4283.276    -1.000
   4   3p3/2 -1/2  -2   4      -2.38372404        -1238.473    -0.510
   4   3p1/2 -1/2   1   5      -2.46785040        -7756.155     0.510
   4   3p3/2  1/2  -2   4      -2.38936964         1793.384     0.113
   4   3p1/2  1/2   1   4      -2.46217745         7196.952    -0.113
   4   3p3/2  3/2  -2   3      -2.39607467         4287.570     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -24.742
                                      (S)           -24.853
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001804

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39912426      -345273.022    -0.997
   5   1s1/2  1/2  -1   2    -109.39905389       345273.139     0.997
                                                      0.117    -0.000

   5   2s1/2 -1/2  -1  12      -6.75966378       -23344.523    -1.000
   5   2s1/2  1/2  -1   3      -6.75958064        23344.514     1.000
                                                     -0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97051000        -3545.626    -1.000
   5   2p3/2 -1/2  -2   4      -3.97047627        -1184.978    -0.330
   5   2p1/2 -1/2   1   5      -4.00278224        -6005.037     0.330
   5   2p3/2  1/2  -2   3      -3.97044262         1178.805     0.336
   5   2p1/2  1/2   1   3      -4.00281587         6011.197    -0.336
   5   2p3/2  3/2  -2   3      -3.97040904         3545.639     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.109
                                      (S)             0.108
  *********************************************************


          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    -355.63707647     -1761353.481    -0.992
   6   1s1/2  1/2  -1   2    -355.63706689      1761353.481     0.992
                                                     -0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14978270      -154126.722    -0.999
   6   2s1/2  1/2  -1   3     -38.14937223       154128.919     0.999
                                                      2.197    -0.000

   6   2p3/2 -3/2  -2  10     -31.28238803       -25845.630    -0.998
   6   2p3/2 -1/2  -2   3     -31.28227920        -8620.846    -0.332
   6   2p1/2 -1/2   1   5     -31.70515993       -45061.575     0.331
   6   2p3/2  1/2  -2   3     -31.28217042         8609.711     0.333
   6   2p1/2  1/2   1   3     -31.70526662        45072.330    -0.333
   6   2p3/2  3/2  -2   3     -31.28206170        25846.005     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38445489       -21241.771    -1.000
   6   3s1/2  1/2  -1   3      -3.38324756        21241.550     1.000
                                                     -0.222     0.000

   6   3p3/2 -3/2  -2  14      -1.65141751        -2971.127    -1.000
   6   3p3/2 -1/2  -2   4      -1.65101143        -1011.856    -0.311
   6   3p1/2 -1/2   1   5      -1.69881855        -5173.660     0.311
   6   3p3/2  1/2  -2   4      -1.65061213          970.373     0.355
   6   3p1/2  1/2   1   4      -1.69921829         5215.194    -0.355
   6   3p3/2  3/2  -2   3      -1.65021929         2971.066     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.961
                                      (S)             1.975
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000893

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04386413     -2023732.119    -0.991
   7   1s1/2  1/2  -1   2    -392.04384350      2023732.276     0.991
                                                      0.157    -0.000

   7   2s1/2 -1/2  -1   7     -43.00104848      -180152.797    -0.998
   7   2s1/2  1/2  -1   3     -42.99984736       180159.320     0.998
                                                      6.523    -0.000

   7   2p3/2 -3/2  -2   9     -35.60484009       -30275.045    -0.998
   7   2p3/2 -1/2  -2   3     -35.60452305       -10107.349    -0.331
   7   2p1/2 -1/2   1   5     -36.12449277       -52997.675     0.330
   7   2p3/2  1/2  -2   3     -35.60420639        10076.465     0.334
   7   2p1/2  1/2   1   3     -36.12480297        53027.441    -0.333
   7   2p3/2  3/2  -2   3     -35.60389011        30276.149     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.94726160       -25403.258    -1.000
   7   3s1/2  1/2  -1   3      -3.94413937        25401.322     1.000
                                                     -1.935     0.000

   7   3p3/2 -3/2  -2  14      -2.02893088        -3602.959    -1.000
   7   3p3/2 -1/2  -2   4      -2.02787570        -1255.024    -0.288
   7   3p1/2 -1/2   1   5      -2.08842487        -6273.743     0.288
   7   3p3/2  1/2  -2   4      -2.02685615         1154.109     0.376
   7   3p1/2  1/2   1   4      -2.08944726         6375.094    -0.376
   7   3p3/2  3/2  -2   3      -2.02586885         3602.511     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.719
                                      (S)             4.744
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000873

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.20956344     -2312159.392    -0.990
   8   1s1/2  1/2  -1   2    -430.20957775      2312158.070     0.990
                                                     -1.322     0.000

   8   2s1/2 -1/2  -1   7     -48.05200390      -209128.623    -0.998
   8   2s1/2  1/2  -1   3     -48.06018638       209082.838     0.998
                                                    -45.785     0.000

   8   2p3/2 -3/2  -2   9     -40.10735127       -35189.684    -0.998
   8   2p3/2 -1/2  -2   4     -40.10947081       -11630.745    -0.341
   8   2p1/2 -1/2   1   5     -40.74518717       -61975.798     0.340
   8   2p3/2  1/2  -2   3     -40.11160424        11829.419     0.324
   8   2p1/2  1/2   1   3     -40.74310128        61784.970    -0.323
   8   2p3/2  3/2  -2   3     -40.11375183        35181.955     0.998
                                                      0.117     0.000

   8   3s1/2 -1/2  -1  11      -4.48681288       -29934.967    -1.000
   8   3s1/2  1/2  -1   3      -4.50598350        29955.305     1.000
                                                     20.338    -0.000

   8   3p3/2 -3/2  -2  14      -2.37972947        -4283.671    -1.000
   8   3p3/2 -1/2  -2   4      -2.38501265        -1230.265    -0.521
   8   3p1/2 -1/2   1   5      -2.46981983        -7765.614     0.521
   8   3p3/2  1/2  -2   4      -2.39105955         1828.170     0.095
   8   3p1/2  1/2   1   4      -2.46374370         7163.120    -0.095
   8   3p3/2  3/2  -2   3      -2.39834450         4288.262     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -26.651
                                      (S)           -26.770
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001887


 *******************************************************************************
                                <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       -0.0318472004
                  INT       -0.0318472004     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002238528
                  INT       -0.0002238528     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000009602
                  INT        0.0000009602     RAT   1.0000000001
 IT   2  charge   DNS       -0.0393942996
                  INT       -0.0393942996     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009453296
                  INT       -0.0009453296     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001138029
                  INT       -0.0001138029     RAT   1.0000000000
 IT   3  charge   DNS       -0.0198828876
                  INT       -0.0198828876     RAT   1.0000000000
 IT   3  spin     DNS       -0.0024956438
                  INT       -0.0024956438     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000354738
                  INT       -0.0000354738     RAT   1.0000000000
 IT   4  charge   DNS        0.0010850582
                  INT        0.0010850582     RAT   1.0000000000
 IT   4  spin     DNS        0.0015346986
                  INT        0.0015346986     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000375904
                  INT       -0.0000375904     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320170156
                  INT       -0.0320170156     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002032056
                  INT       -0.0002032056     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000012136
                  INT       -0.0000012136     RAT   1.0000000000
 IT   6  charge   DNS       -0.0420888034
                  INT       -0.0420888034     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010895677
                  INT       -0.0010895677     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000966184
                  INT       -0.0000966184     RAT   1.0000000000
 IT   7  charge   DNS       -0.0252290305
                  INT       -0.0252290305     RAT   1.0000000000
 IT   7  spin     DNS       -0.0025819784
                  INT       -0.0025819784     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000297951
                  INT       -0.0000297951     RAT   1.0000000000
 IT   8  charge   DNS       -0.0042347533
                  INT       -0.0042347533     RAT   1.0000000000
 IT   8  spin     DNS        0.0024607292
                  INT        0.0024607292     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000952600
                  INT       -0.0000952600     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9996172431
 <SCF>:     TOTDOSEF    33.7599520819  TOTDOSEFX   33.7599520819

 <CHRDNS>:  TOTNOS       8.9996172431  DQ          -0.0003827569
 <CHRDNS>:  TOTDOS      33.7599520819  TOTDOSX     33.7599520819


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00038276 els.
 E_F CORRECTION      0.00001134
 NEW FERMI ENERGY    0.69785764


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1953   1.0484    0.0016  -0.0010  -0.00000  0.00000    -2.78 s      0.11
  p    1.7529   1.5390   -0.0200  -0.0042   0.00082  0.00001     0.02 ns     0.00
  d    1.8091   0.3404   -0.0147   0.0009  -0.00385 -0.00007    -0.01 cor    0.11
  f    0.3864   0.0605   -0.0068   0.0004  -0.00089  0.00001   -0.01
 sum   4.1437   2.9883   -0.0398  -0.0039  -0.00392 -0.00005    -2.77 v+c   -2.66
 E_band         1.28192289 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2284   0.5601   -0.0010  -0.0012   0.00000  0.00000    -5.71 s      1.87
  p    2.7371   0.6864   -0.0825  -0.0007   0.00118 -0.00003    -0.03 ns    -0.01
  d   15.2165   2.5972   -0.2555  -0.0183   0.01567 -0.00049    -0.05 cor    1.85
  f    0.4133   0.0671   -0.0072   0.0003  -0.00089  0.00001   -0.00
 sum  18.5953   3.9108   -0.3461  -0.0198   0.01596 -0.00051    -5.79 v+c   -3.94
 E_band         2.19085525 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2247   0.6020   -0.0005  -0.0015   0.00000  0.00000    -7.56 s      4.57
  p    2.5976   0.7498   -0.0749  -0.0018   0.00122 -0.00002    -0.00 ns    -0.02
  d   18.6510   3.5884   -0.1379  -0.0476   0.01760  0.00024     0.22 cor    4.55
  f    0.3969   0.0639   -0.0070   0.0003  -0.00087  0.00001   -0.00
 sum  21.8702   5.0041   -0.2203  -0.0505   0.01795  0.00023    -7.34 v+c   -2.79
 E_band         2.83920099 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2266   0.6331   -0.0012   0.0015   0.00000 -0.00000     9.91 s    -24.85
  p    2.5607   0.7868   -0.0811   0.0028   0.00141 -0.00005    -0.09 ns     0.11
  d   20.0266   4.6038   -0.6570   0.1896   0.10762 -0.00228    -1.65 cor  -24.74
  f    0.3815   0.0610   -0.0061   0.0004  -0.00082  0.00001   -0.00
 sum  23.1954   6.0847   -0.7454   0.1943   0.10821 -0.00232     8.17 v+c  -16.57
 E_band         3.48322025 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2117   1.0470    0.0019  -0.0010  -0.00000  0.00000    -2.74 s      0.11
  p    1.7397   1.5401   -0.0191  -0.0041   0.00076  0.00001     0.02 ns     0.00
  d    1.8828   0.3471   -0.0203   0.0010  -0.00397 -0.00007    -0.01 cor    0.11
  f    0.3843   0.0609   -0.0076   0.0003  -0.00090  0.00000   -0.00
 sum   4.2186   2.9950   -0.0450  -0.0038  -0.00411 -0.00006    -2.73 v+c   -2.63
 E_band         1.27899379 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2358   0.5583   -0.0008  -0.0011   0.00000  0.00000    -5.57 s      1.98
  p    2.6453   0.6957   -0.0774  -0.0008   0.00111 -0.00002    -0.02 ns    -0.01
  d   14.5119   2.5957   -0.2289  -0.0189   0.01376 -0.00043    -0.04 cor    1.96
  f    0.4143   0.0674   -0.0081   0.0003  -0.00091  0.00000   -0.00
 sum  17.8073   3.9171   -0.3151  -0.0206   0.01396 -0.00045    -5.64 v+c   -3.67
 E_band         2.18370448 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2334   0.5999   -0.0004  -0.0015   0.00000  0.00000    -7.46 s      4.74
  p    2.5163   0.7580   -0.0700  -0.0018   0.00113 -0.00001     0.00 ns    -0.02
  d   18.4466   3.5877   -0.1219  -0.0487   0.01446  0.00028     0.24 cor    4.72
  f    0.3977   0.0643   -0.0079   0.0003  -0.00089  0.00000   -0.00
 sum  21.5940   5.0098   -0.2002  -0.0517   0.01470  0.00027    -7.22 v+c   -2.50
 E_band         2.83083672 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2363   0.6304   -0.0011   0.0017   0.00000 -0.00000    11.15 s    -26.77
  p    2.4861   0.7936   -0.0766   0.0030   0.00131 -0.00005    -0.09 ns     0.12
  d   20.6001   4.6049   -0.5163   0.2127   0.11430 -0.00266    -1.89 cor  -26.65
  f    0.3821   0.0614   -0.0069   0.0004  -0.00084  0.00001   -0.00
 sum  23.7046   6.0903   -0.6008   0.2179   0.11477 -0.00270     9.16 v+c  -17.49
 E_band         3.47670832 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7600   9.0000             0.0654           -0.00140
 E_band         4.89124702 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988260716213524     
 <SCF>:   QEL    21.910771185776078     
 <SCF>:   QEL    23.004079712767602     
 <SCF>:   QEL    24.084667452726158     
 <SCF>:   QEL    12.995048730513524     
 <SCF>:   QEL    21.917089815092396     
 <SCF>:   QEL    23.009826397829126     
 <SCF>:   QEL    24.090307891101819     

          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  12.98826  -0.01174   0.00000    1  -0.00115   0.00081
       2   721  22  21.91077  -0.08923   0.00000    1  -0.00115   0.00081
       3   721  23  23.00408   0.00408   0.00000    1  -0.00115   0.00081
       4   721  24  24.08467   0.08467   0.00000    1  -0.00115   0.00081
       5   721  13  12.99505  -0.00495   0.00000    2   0.00115  -0.00081
       6   721  22  21.91709  -0.08291  -0.00000    2   0.00115  -0.00081
       7   721  23  23.00983   0.00983   0.00000    2   0.00115  -0.00081
       8   721  24  24.09031   0.09031  -0.00000    2   0.00115  -0.00081

     total energy       -3090.29809351

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750597
 *******************************************************************************

     rms-error for type  1:  V =  1.6678D-03     B =  4.8400D-04
     rms-error for type  2:  V =  1.6119D-03     B =  4.0566D-04
     rms-error for type  3:  V =  7.3705D-04     B =  3.6336D-04
     rms-error for type  4:  V =  3.9290D-03     B =  8.9900D-03
     rms-error for type  5:  V =  3.1720D-03     B =  5.0896D-04
     rms-error for type  6:  V =  1.2789D-03     B =  4.3537D-04
     rms-error for type  7:  V =  1.0952D-03     B =  3.2118D-04
     rms-error for type  8:  V =  9.8230D-04     B =  8.4392D-03
     iter.  22     average:  V =  3.9290D-03     B =  8.9900D-03

     execution time for last iteration        11.090 sec


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


 *******************************************************************************
  22 ERR 0.393E-02 0.899E-02 EF  0.69786  0.00001 D  33.760 M   0.0654  -0.0014
     ETOT      -3090.29809351    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  =  -1.648

          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    -109.395739     2     2    core     -
          Al     1  13   2  s  1/2      -6.757098     2     4    core     -
          Al     1  13   2  p  1/2      -4.000236
          Al     1  13   2  p  3/2      -3.967901     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633766     2     2    core     -
          Ti     2  22   2  s  1/2     -38.145696     2     4    core     -
          Ti     2  22   2  p  1/2     -31.701391
          Ti     2  22   2  p  3/2     -31.278400     6    10    core     -
          Ti     2  22   3  s  1/2      -3.380976     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696390
          Ti     2  22   3  p  3/2      -1.648222     6    18    core     -

          V      3  23   1  s  1/2    -392.041077     2     2    core     -
          V      3  23   2  s  1/2     -42.997146     2     4    core     -
          V      3  23   2  p  1/2     -36.121406
          V      3  23   2  p  3/2     -35.601120     6    10    core     -
          V      3  23   3  s  1/2      -3.942893     2    12    core     -
          V      3  23   3  p  1/2      -2.086267
          V      3  23   3  p  3/2      -2.024785     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209143     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054770     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742927
          Cr     4  24   2  p  3/2     -40.109339     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494641     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464111
          Cr     4  24   3  p  3/2      -2.387377     6    18    core     -

          Al     5  13   1  s  1/2    -109.398988     2     2    core     -
          Al     5  13   2  s  1/2      -6.759499     2     4    core     -
          Al     5  13   2  p  1/2      -4.002666
          Al     5  13   2  p  3/2      -3.970326     6    10    core     -

          Ti     6  22   1  s  1/2    -355.637059     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149269     2     4    core     -
          Ti     6  22   2  p  1/2     -31.704934
          Ti     6  22   2  p  3/2     -31.281944     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383643     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698828
          Ti     6  22   3  p  3/2      -1.650637     6    18    core     -

          V      7  23   1  s  1/2    -392.044296     2     2    core     -
          V      7  23   2  s  1/2     -43.000442     2     4    core     -
          V      7  23   2  p  1/2     -36.124693
          V      7  23   2  p  3/2     -35.604407     6    10    core     -
          V      7  23   3  s  1/2      -3.945570     2    12    core     -
          V      7  23   3  p  1/2      -2.088785
          V      7  23   3  p  3/2      -2.027284     6    18    core     -

          Cr     8  24   1  s  1/2    -430.211237     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056736     2     4    core     -
          Cr     8  24   2  p  1/2     -40.744902
          Cr     8  24   2  p  3/2     -40.111314     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496363     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465746
          Cr     8  24   3  p  3/2      -2.389001     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    -109.39577085      -345272.742    -0.997
   1   1s1/2  1/2  -1   2    -109.39570673       345272.853     0.997
                                                      0.111    -0.000

   1   2s1/2 -1/2  -1  12      -6.75713609       -23342.625    -1.000
   1   2s1/2  1/2  -1   3      -6.75706002        23342.619     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96794762        -3545.181    -1.000
   1   2p3/2 -1/2  -2   4      -3.96791668        -1184.572    -0.331
   1   2p1/2 -1/2   1   5      -4.00022104        -6004.546     0.330
   1   2p3/2  1/2  -2   3      -3.96788581         1178.909     0.336
   1   2p1/2  1/2   1   3      -4.00025190         6010.198    -0.336
   1   2p3/2  3/2  -2   3      -3.96785499         3545.193     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:  0.00000003

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63377030     -1761354.203    -0.992
   2   1s1/2  1/2  -1   2    -355.63376142      1761354.204     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.14588630      -154127.320    -0.999
   2   2s1/2  1/2  -1   3     -38.14550487       154129.363     0.999
                                                      2.044    -0.000

   2   2p3/2 -3/2  -2  10     -31.27855128       -25845.818    -0.998
   2   2p3/2 -1/2  -2   3     -31.27845015        -8620.510    -0.332
   2   2p1/2 -1/2   1   5     -31.70134188       -45062.264     0.331
   2   2p3/2  1/2  -2   3     -31.27834907         8610.163     0.333
   2   2p1/2  1/2   1   3     -31.70144101        45072.259    -0.333
   2   2p3/2  3/2  -2   3     -31.27824804        25846.166     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38153818       -21236.092    -1.000
   2   3s1/2  1/2  -1   3      -3.38041456        21235.888     1.000
                                                     -0.203     0.000

   2   3p3/2 -3/2  -2  14      -1.64877979        -2969.838    -1.000
   2   3p3/2 -1/2  -2   4      -1.64840217        -1009.898    -0.312
   2   3p1/2 -1/2   1   5      -1.69620951        -5172.998     0.312
   2   3p3/2  1/2  -2   3      -1.64803042          971.275     0.354
   2   3p1/2  1/2   1   3      -1.69658167         5211.666    -0.353
   2   3p3/2  3/2  -2   3      -1.64766428         2969.783     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.827
                                      (S)             1.841
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000860

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04108618     -2023732.785    -0.991
   3   1s1/2  1/2  -1   2    -392.04106734      2023732.940     0.991
                                                      0.154    -0.000

   3   2s1/2 -1/2  -1   7     -42.99773491      -180153.622    -0.998
   3   2s1/2  1/2  -1   3     -42.99655675       180160.032     0.998
                                                      6.410    -0.000

   3   2p3/2 -3/2  -2   9     -35.60158565       -30275.258    -0.998
   3   2p3/2 -1/2  -2   3     -35.60127483       -10107.113    -0.331
   3   2p1/2 -1/2   1   5     -36.12125469       -52998.328     0.330
   3   2p3/2  1/2  -2   3     -35.60096437        10076.834     0.334
   3   2p1/2  1/2   1   3     -36.12155879        53027.507    -0.333
   3   2p3/2  3/2  -2   3     -35.60065428        30276.343     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94442516       -25399.084    -1.000
   3   3s1/2  1/2  -1   3      -3.94136035        25397.174     1.000
                                                     -1.910     0.000

   3   3p3/2 -3/2  -2  14      -2.02628753        -3601.958    -1.000
   3   3p3/2 -1/2  -2   4      -2.02525247        -1253.628    -0.289
   3   3p1/2 -1/2   1   5      -2.08579790        -6273.113     0.289
   3   3p3/2  1/2  -2   4      -2.02425172         1154.576     0.376
   3   3p1/2  1/2   1   4      -2.08680144         6372.595    -0.375
   3   3p3/2  3/2  -2   3      -2.02328210         3601.518     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.630
                                      (S)             4.655
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000880

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20913877     -2312160.354    -0.990
   4   1s1/2  1/2  -1   2    -430.20914625      2312159.265     0.990
                                                     -1.089     0.000

   4   2s1/2 -1/2  -1   7     -48.05137025      -209126.843    -0.998
   4   2s1/2  1/2  -1   3     -48.05817096       209088.740     0.998
                                                    -38.103     0.000

   4   2p3/2 -3/2  -2   9     -40.10668013       -35189.492    -0.998
   4   2p3/2 -1/2  -2   4     -40.10844307       -11647.246    -0.340
   4   2p1/2 -1/2   1   5     -40.74380299       -61960.902     0.339
   4   2p3/2  1/2  -2   3     -40.11021561        11812.308     0.325
   4   2p1/2  1/2   1   3     -40.74207000        61802.370    -0.324
   4   2p3/2  3/2  -2   3     -40.11199792        35183.060     0.998
                                                      0.097     0.000

   4   3s1/2 -1/2  -1  11      -4.48667885       -29935.117    -1.000
   4   3s1/2  1/2  -1   3      -4.50260237        29952.211     1.000
                                                     17.094    -0.000

   4   3p3/2 -3/2  -2  14      -2.37964918        -4283.616    -1.000
   4   3p3/2 -1/2  -2   4      -2.38415518        -1251.841    -0.493
   4   3p1/2 -1/2   1   5      -2.46734540        -7742.828     0.493
   4   3p3/2  1/2  -2   4      -2.38921558         1745.237     0.138
   4   3p1/2  1/2   1   4      -2.46226044         7245.573    -0.138
   4   3p3/2  3/2  -2   3      -2.39510465         4287.476     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.999
                                      (S)           -22.097
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001609

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39901990      -345273.244    -0.997
   5   1s1/2  1/2  -1   2    -109.39895689       345273.351     0.997
                                                      0.108    -0.000

   5   2s1/2 -1/2  -1  12      -6.75953600       -23344.408    -1.000
   5   2s1/2  1/2  -1   3      -6.75946138        23344.402     1.000
                                                     -0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97037181        -3545.608    -1.000
   5   2p3/2 -1/2  -2   4      -3.97034148        -1184.658    -0.331
   5   2p1/2 -1/2   1   5      -4.00265062        -6005.318     0.330
   5   2p3/2  1/2  -2   3      -3.97031121         1179.106     0.336
   5   2p1/2  1/2   1   3      -4.00268088         6010.858    -0.335
   5   2p3/2  3/2  -2   3      -3.97028099         3545.620     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.102
                                      (S)             0.102
  *********************************************************


          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    -355.63706320     -1761353.976    -0.992
   6   1s1/2  1/2  -1   2    -355.63705411      1761353.983     0.992
                                                      0.008    -0.000

   6   2s1/2 -1/2  -1   8     -38.14946847      -154127.161    -0.999
   6   2s1/2  1/2  -1   3     -38.14906966       154129.299     0.999
                                                      2.138    -0.000

   6   2p3/2 -3/2  -2  10     -31.28210273       -25845.740    -0.998
   6   2p3/2 -1/2  -2   3     -31.28199695        -8620.725    -0.332
   6   2p1/2 -1/2   1   5     -31.70488267       -45061.909     0.331
   6   2p3/2  1/2  -2   3     -31.28189123         8609.902     0.333
   6   2p1/2  1/2   1   3     -31.70498637        45072.363    -0.333
   6   2p3/2  3/2  -2   3     -31.28178555        25846.105     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38423065       -21240.997    -1.000
   6   3s1/2  1/2  -1   3      -3.38305543        21240.783     1.000
                                                     -0.214     0.000

   6   3p3/2 -3/2  -2  14      -1.65122046        -2970.961    -1.000
   6   3p3/2 -1/2  -2   4      -1.65082520        -1011.218    -0.311
   6   3p1/2 -1/2   1   5      -1.69863940        -5173.964     0.311
   6   3p3/2  1/2  -2   3      -1.65043638          970.824     0.354
   6   3p1/2  1/2   1   3      -1.69902864         5214.405    -0.354
   6   3p3/2  3/2  -2   3      -1.65005368         2970.903     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.917
                                      (S)             1.931
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000883

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04430524     -2023732.826    -0.991
   7   1s1/2  1/2  -1   2    -392.04428652      2023732.988     0.991
                                                      0.162    -0.000

   7   2s1/2 -1/2  -1   7     -43.00105065      -180153.570    -0.998
   7   2s1/2  1/2  -1   3     -42.99983322       180160.199     0.998
                                                      6.628    -0.000

   7   2p3/2 -3/2  -2   9     -35.60488787       -30275.229    -0.998
   7   2p3/2 -1/2  -2   3     -35.60456674       -10107.614    -0.331
   7   2p1/2 -1/2   1   5     -36.12453617       -52997.820     0.330
   7   2p3/2  1/2  -2   3     -35.60424599        10076.331     0.334
   7   2p1/2  1/2   1   3     -36.12485035        53027.966    -0.333
   7   2p3/2  3/2  -2   3     -35.60392563        30276.351     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.94715226       -25402.901    -1.000
   7   3s1/2  1/2  -1   3      -3.94398697        25400.914     1.000
                                                     -1.987     0.000

   7   3p3/2 -3/2  -2  14      -2.02883595        -3602.880    -1.000
   7   3p3/2 -1/2  -2   4      -2.02776598        -1255.781    -0.287
   7   3p1/2 -1/2   1   5      -2.08830177        -6272.809     0.287
   7   3p3/2  1/2  -2   4      -2.02673266         1153.496     0.377
   7   3p1/2  1/2   1   4      -2.08933801         6375.542    -0.377
   7   3p3/2  3/2  -2   3      -2.02573244         3602.421     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.778
                                      (S)             4.803
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000885

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21123122     -2312160.790    -0.990
   8   1s1/2  1/2  -1   2    -430.21124346      2312159.595     0.990
                                                     -1.195     0.000

   8   2s1/2 -1/2  -1   7     -48.05302416      -209128.765    -0.998
   8   2s1/2  1/2  -1   3     -48.06044760       209087.213     0.998
                                                    -41.552     0.000

   8   2p3/2 -3/2  -2   9     -40.10841064       -35189.830    -0.998
   8   2p3/2 -1/2  -2   4     -40.11033457       -11639.875    -0.341
   8   2p1/2 -1/2   1   5     -40.74586023       -61968.077     0.340
   8   2p3/2  1/2  -2   3     -40.11226994        11820.102     0.325
   8   2p1/2  1/2   1   3     -40.74396800        61794.971    -0.324
   8   2p3/2  3/2  -2   3     -40.11421695        35182.816     0.998
                                                      0.106     0.000

   8   3s1/2 -1/2  -1  11      -4.48767023       -29936.332    -1.000
   8   3s1/2  1/2  -1   3      -4.50505570        29954.882     1.000
                                                     18.550    -0.000

   8   3p3/2 -3/2  -2  14      -2.38056201        -4283.967    -1.000
   8   3p3/2 -1/2  -2   4      -2.38542353        -1241.705    -0.506
   8   3p1/2 -1/2   1   5      -2.46933778        -7754.172     0.506
   8   3p3/2  1/2  -2   4      -2.39093107         1781.952     0.119
   8   3p1/2  1/2   1   4      -2.46380357         7209.737    -0.119
   8   3p3/2  3/2  -2   3      -2.39744024         4288.155     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.090
                                      (S)           -24.197
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001712


 *******************************************************************************
                                <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       -0.0318417902
                  INT       -0.0318417902     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002001026
                  INT       -0.0002001026     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000005850
                  INT        0.0000005850     RAT   1.0000000000
 IT   2  charge   DNS       -0.0393976368
                  INT       -0.0393976368     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008841563
                  INT       -0.0008841563     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001003344
                  INT       -0.0001003344     RAT   1.0000000000
 IT   3  charge   DNS       -0.0198820095
                  INT       -0.0198820095     RAT   1.0000000000
 IT   3  spin     DNS       -0.0023375794
                  INT       -0.0023375794     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000259667
                  INT       -0.0000259667     RAT   1.0000000000
 IT   4  charge   DNS        0.0011602332
                  INT        0.0011602332     RAT   1.0000000000
 IT   4  spin     DNS        0.0013661636
                  INT        0.0013661636     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000321918
                  INT       -0.0000321918     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320110372
                  INT       -0.0320110372     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001822721
                  INT       -0.0001822721     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000013771
                  INT       -0.0000013771     RAT   1.0000000000
 IT   6  charge   DNS       -0.0420862045
                  INT       -0.0420862045     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010081158
                  INT       -0.0010081158     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000844160
                  INT       -0.0000844160     RAT   1.0000000000
 IT   7  charge   DNS       -0.0252211803
                  INT       -0.0252211803     RAT   1.0000000000
 IT   7  spin     DNS       -0.0023828697
                  INT       -0.0023828697     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000216792
                  INT       -0.0000216792     RAT   1.0000000000
 IT   8  charge   DNS       -0.0041664316
                  INT       -0.0041664316     RAT   1.0000000000
 IT   8  spin     DNS        0.0023093945
                  INT        0.0023093945     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000856621
                  INT       -0.0000856621     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9980214115
 <SCF>:     TOTDOSEF    33.7644363030  TOTDOSEFX   33.7644363030

 <CHRDNS>:  TOTNOS       8.9980214115  DQ          -0.0019785885
 <CHRDNS>:  TOTDOS      33.7644363030  TOTDOSX     33.7644363030


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00197859 els.
 E_F CORRECTION      0.00005860
 NEW FERMI ENERGY    0.69791624


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1953   1.0485    0.0016  -0.0009  -0.00000  0.00000    -2.41 s      0.11
  p    1.7533   1.5391   -0.0163  -0.0038   0.00074  0.00001     0.02 ns     0.00
  d    1.8093   0.3404   -0.0130   0.0008  -0.00345 -0.00006    -0.01 cor    0.11
  f    0.3865   0.0605   -0.0059   0.0003  -0.00081  0.00000   -0.00
 sum   4.1444   2.9885   -0.0337  -0.0036  -0.00351 -0.00005    -2.41 v+c   -2.30
 E_band         1.28216052 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2283   0.5601   -0.0007  -0.0011   0.00000  0.00000    -5.18 s      1.84
  p    2.7387   0.6866   -0.0721  -0.0008   0.00107 -0.00003    -0.02 ns    -0.01
  d   15.2163   2.5970   -0.2270  -0.0172   0.01444 -0.00042    -0.04 cor    1.83
  f    0.4134   0.0671   -0.0062   0.0003  -0.00080  0.00000   -0.00
 sum  18.5967   3.9108   -0.3061  -0.0188   0.01470 -0.00044    -5.25 v+c   -3.42
 E_band         2.19106691 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2247   0.6020   -0.0003  -0.0014   0.00000  0.00000    -7.07 s      4.65
  p    2.5989   0.7500   -0.0649  -0.0018   0.00110 -0.00002     0.00 ns    -0.02
  d   18.6542   3.5882   -0.1140  -0.0463   0.01515  0.00029     0.23 cor    4.63
  f    0.3970   0.0639   -0.0061   0.0003  -0.00078  0.00000   -0.00
 sum  21.8748   5.0041   -0.1854  -0.0492   0.01546  0.00028    -6.84 v+c   -2.21
 E_band         2.83945653 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2266   0.6330   -0.0009   0.0013   0.00000 -0.00000     8.82 s    -22.10
  p    2.5622   0.7869   -0.0706   0.0023   0.00127 -0.00005    -0.08 ns     0.10
  d   20.0303   4.6035   -0.5797   0.1691   0.09656 -0.00203    -1.47 cor  -22.00
  f    0.3815   0.0610   -0.0053   0.0004  -0.00074  0.00001   -0.00
 sum  23.2006   6.0844   -0.6565   0.1732   0.09709 -0.00207     7.27 v+c  -14.73
 E_band         3.48363918 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2116   1.0469    0.0018  -0.0009  -0.00000  0.00000    -2.35 s      0.10
  p    1.7405   1.5400   -0.0155  -0.0037   0.00067  0.00001     0.02 ns     0.00
  d    1.8829   0.3470   -0.0182   0.0008  -0.00351 -0.00007    -0.01 cor    0.10
  f    0.3844   0.0609   -0.0067   0.0003  -0.00080  0.00000   -0.00
 sum   4.2194   2.9949   -0.0385  -0.0035  -0.00364 -0.00006    -2.34 v+c   -2.24
 E_band         1.27913559 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2358   0.5584   -0.0005  -0.0010   0.00000  0.00000    -5.05 s      1.93
  p    2.6467   0.6959   -0.0673  -0.0009   0.00100 -0.00002    -0.02 ns    -0.01
  d   14.5108   2.5954   -0.1968  -0.0177   0.01241 -0.00036    -0.03 cor    1.92
  f    0.4144   0.0674   -0.0071   0.0003  -0.00082  0.00000   -0.00
 sum  17.8077   3.9170   -0.2717  -0.0193   0.01259 -0.00038    -5.09 v+c   -3.17
 E_band         2.18383011 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2333   0.6000   -0.0002  -0.0014   0.00000  0.00000    -6.96 s      4.80
  p    2.5175   0.7582   -0.0604  -0.0019   0.00101 -0.00001     0.01 ns    -0.03
  d   18.4477   3.5875   -0.0956  -0.0470   0.01220  0.00032     0.24 cor    4.78
  f    0.3978   0.0643   -0.0069   0.0002  -0.00080  0.00000   -0.00
 sum  21.5963   5.0099   -0.1632  -0.0500   0.01241  0.00031    -6.71 v+c   -1.93
 E_band         2.83110935 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2363   0.6304   -0.0008   0.0016   0.00000 -0.00000    10.17 s    -24.20
  p    2.4875   0.7937   -0.0665   0.0026   0.00118 -0.00004    -0.08 ns     0.11
  d   20.6012   4.6048   -0.4589   0.1935   0.10393 -0.00241    -1.72 cor  -24.09
  f    0.3821   0.0614   -0.0061   0.0003  -0.00075  0.00001   -0.00
 sum  23.7071   6.0903   -0.5322   0.1980   0.10436 -0.00245     8.37 v+c  -15.72
 E_band         3.47723600 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7644   9.0000             0.0566           -0.00121
 E_band         4.89179517 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988451839622460     
 <SCF>:   QEL    21.910844587529937     
 <SCF>:   QEL    23.004138256222017     
 <SCF>:   QEL    24.084435266012743     
 <SCF>:   QEL    12.994853970235745     
 <SCF>:   QEL    21.917028627840136     
 <SCF>:   QEL    23.009941570482063     
 <SCF>:   QEL    24.090332736298009     

          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  12.98845  -0.01155  -0.00000    1  -0.00113   0.00079
       2   721  22  21.91084  -0.08916   0.00000    1  -0.00113   0.00079
       3   721  23  23.00414   0.00414  -0.00000    1  -0.00113   0.00079
       4   721  24  24.08444   0.08444  -0.00000    1  -0.00113   0.00079
       5   721  13  12.99485  -0.00515  -0.00000    2   0.00113  -0.00079
       6   721  22  21.91703  -0.08297   0.00000    2   0.00113  -0.00079
       7   721  23  23.00994   0.00994  -0.00000    2   0.00113  -0.00079
       8   721  24  24.09033   0.09033   0.00000    2   0.00113  -0.00079

     total energy       -3090.29810956

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750626
 *******************************************************************************

     rms-error for type  1:  V =  4.4809D-04     B =  4.7084D-04
     rms-error for type  2:  V =  1.5066D-04     B =  4.2775D-04
     rms-error for type  3:  V =  1.2067D-03     B =  3.1311D-04
     rms-error for type  4:  V =  6.7061D-04     B =  7.7207D-03
     rms-error for type  5:  V =  7.1531D-04     B =  4.7591D-04
     rms-error for type  6:  V =  5.4351D-04     B =  5.1261D-04
     rms-error for type  7:  V =  1.4149D-03     B =  4.3909D-04
     rms-error for type  8:  V =  4.3220D-04     B =  7.2558D-03
     iter.  23     average:  V =  1.4149D-03     B =  7.7207D-03

     execution time for last iteration        11.096 sec


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


 *******************************************************************************
  23 ERR 0.141E-02 0.772E-02 EF  0.69792  0.00006 D  33.764 M   0.0566  -0.0012
     ETOT      -3090.29810956    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  =  -1.648

          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    -109.395799     2     2    core     -
          Al     1  13   2  s  1/2      -6.757181     2     4    core     -
          Al     1  13   2  p  1/2      -4.000312
          Al     1  13   2  p  3/2      -3.967977     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633781     2     2    core     -
          Ti     2  22   2  s  1/2     -38.145642     2     4    core     -
          Ti     2  22   2  p  1/2     -31.701344
          Ti     2  22   2  p  3/2     -31.278352     6    10    core     -
          Ti     2  22   3  s  1/2      -3.380952     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696371
          Ti     2  22   3  p  3/2      -1.648203     6    18    core     -

          V      3  23   1  s  1/2    -392.041215     2     2    core     -
          V      3  23   2  s  1/2     -42.997172     2     4    core     -
          V      3  23   2  p  1/2     -36.121445
          V      3  23   2  p  3/2     -35.601157     6    10    core     -
          V      3  23   3  s  1/2      -3.942886     2    12    core     -
          V      3  23   3  p  1/2      -2.086263
          V      3  23   3  p  3/2      -2.024781     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209558     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054928     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743117
          Cr     4  24   2  p  3/2     -40.109526     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494656     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464126
          Cr     4  24   3  p  3/2      -2.387391     6    18    core     -

          Al     5  13   1  s  1/2    -109.399029     2     2    core     -
          Al     5  13   2  s  1/2      -6.759565     2     4    core     -
          Al     5  13   2  p  1/2      -4.002725
          Al     5  13   2  p  3/2      -3.970385     6    10    core     -

          Ti     6  22   1  s  1/2    -355.637070     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149214     2     4    core     -
          Ti     6  22   2  p  1/2     -31.704886
          Ti     6  22   2  p  3/2     -31.281895     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383620     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698810
          Ti     6  22   3  p  3/2      -1.650620     6    18    core     -

          V      7  23   1  s  1/2    -392.044418     2     2    core     -
          V      7  23   2  s  1/2     -43.000458     2     4    core     -
          V      7  23   2  p  1/2     -36.124720
          V      7  23   2  p  3/2     -35.604433     6    10    core     -
          V      7  23   3  s  1/2      -3.945560     2    12    core     -
          V      7  23   3  p  1/2      -2.088778
          V      7  23   3  p  3/2      -2.027278     6    18    core     -

          Cr     8  24   1  s  1/2    -430.211635     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056881     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745079
          Cr     8  24   2  p  3/2     -40.111488     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496378     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465761
          Cr     8  24   3  p  3/2      -2.389015     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    -109.39582947      -345272.821    -0.997
   1   1s1/2  1/2  -1   2    -109.39576838       345272.928     0.997
                                                      0.107    -0.000

   1   2s1/2 -1/2  -1  12      -6.75721753       -23342.582    -1.000
   1   2s1/2  1/2  -1   3      -6.75714498        23342.578     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96802123        -3545.173    -1.000
   1   2p3/2 -1/2  -2   4      -3.96799170        -1184.440    -0.331
   1   2p1/2 -1/2   1   5      -4.00029737        -6004.662     0.331
   1   2p3/2  1/2  -2   3      -3.96796223         1179.034     0.336
   1   2p1/2  1/2   1   3      -4.00032683         6010.056    -0.335
   1   2p3/2  3/2  -2   3      -3.96793281         3545.185     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.103
                                      (S)             0.102
  *********************************************************


          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    -355.63378542     -1761354.338    -0.992
   2   1s1/2  1/2  -1   2    -355.63377671      1761354.343     0.992
                                                      0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.14583026      -154127.427    -0.999
   2   2s1/2  1/2  -1   3     -38.14545287       154129.450     0.999
                                                      2.023    -0.000

   2   2p3/2 -3/2  -2  10     -31.27850161       -25845.844    -0.998
   2   2p3/2 -1/2  -2   3     -31.27840153        -8620.464    -0.332
   2   2p1/2 -1/2   1   5     -31.70129474       -45062.358     0.331
   2   2p3/2  1/2  -2   3     -31.27830150         8610.224     0.333
   2   2p1/2  1/2   1   3     -31.70139285        45072.249    -0.333
   2   2p3/2  3/2  -2   3     -31.27820151        25846.188     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38150844       -21235.900    -1.000
   2   3s1/2  1/2  -1   3      -3.38039584        21235.699     1.000
                                                     -0.201     0.000

   2   3p3/2 -3/2  -2  14      -1.64875575        -2969.800    -1.000
   2   3p3/2 -1/2  -2   4      -1.64838183        -1009.686    -0.313
   2   3p1/2 -1/2   1   5      -1.69619192        -5173.132     0.312
   2   3p3/2  1/2  -2   3      -1.64801367          971.437     0.353
   2   3p1/2  1/2   1   3      -1.69656048         5211.425    -0.353
   2   3p3/2  3/2  -2   3      -1.64765102         2969.746     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.813
                                      (S)             1.827
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000856

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04122386     -2023732.982    -0.991
   3   1s1/2  1/2  -1   2    -392.04120577      2023733.139     0.991
                                                      0.157    -0.000

   3   2s1/2 -1/2  -1   7     -42.99776441      -180153.812    -0.998
   3   2s1/2  1/2  -1   3     -42.99657865       180160.270     0.998
                                                      6.458    -0.000

   3   2p3/2 -3/2  -2   9     -35.60162573       -30275.303    -0.998
   3   2p3/2 -1/2  -2   3     -35.60131298       -10107.223    -0.331
   3   2p1/2 -1/2   1   5     -36.12129189       -52998.322     0.330
   3   2p3/2  1/2  -2   3     -35.60100061        10076.757     0.334
   3   2p1/2  1/2   1   3     -36.12159786        53027.680    -0.333
   3   2p3/2  3/2  -2   3     -35.60068860        30276.396     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94442856       -25399.007    -1.000
   3   3s1/2  1/2  -1   3      -3.94134378        25397.075     1.000
                                                     -1.933     0.000

   3   3p3/2 -3/2  -2  14      -2.02629324        -3601.944    -1.000
   3   3p3/2 -1/2  -2   4      -2.02525132        -1253.986    -0.288
   3   3p1/2 -1/2   1   5      -2.08579089        -6272.717     0.288
   3   3p3/2  1/2  -2   4      -2.02424417         1154.297     0.376
   3   3p1/2  1/2   1   4      -2.08680086         6372.841    -0.376
   3   3p3/2  3/2  -2   3      -2.02326853         3601.498     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.658
                                      (S)             4.683
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000886

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20955506     -2312160.699    -0.990
   4   1s1/2  1/2  -1   2    -430.20956134      2312159.671     0.990
                                                     -1.028     0.000

   4   2s1/2 -1/2  -1   7     -48.05170643      -209126.404    -0.998
   4   2s1/2  1/2  -1   3     -48.05814907       209090.297     0.998
                                                    -36.107     0.000

   4   2p3/2 -3/2  -2   9     -40.10700767       -35189.448    -0.998
   4   2p3/2 -1/2  -2   4     -40.10867813       -11651.535    -0.340
   4   2p1/2 -1/2   1   5     -40.74394617       -61957.045     0.339
   4   2p3/2  1/2  -2   3     -40.11035722        11807.893     0.326
   4   2p1/2  1/2   1   3     -40.74230456        61806.874    -0.325
   4   2p3/2  3/2  -2   3     -40.11204506        35183.353     0.998
                                                      0.092     0.000

   4   3s1/2 -1/2  -1  11      -4.48711597       -29935.609    -1.000
   4   3s1/2  1/2  -1   3      -4.50219658        29951.859     1.000
                                                     16.250    -0.000

   4   3p3/2 -3/2  -2  14      -2.38007373        -4283.730    -1.000
   4   3p3/2 -1/2  -2   4      -2.38437072        -1258.192    -0.486
   4   3p1/2 -1/2   1   5      -2.46715871        -7736.422     0.486
   4   3p3/2  1/2  -2   4      -2.38917139         1724.717     0.149
   4   3p1/2  1/2   1   4      -2.46233470         7266.227    -0.149
   4   3p3/2  3/2  -2   3      -2.39470918         4287.400     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -20.792
                                      (S)           -20.885
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001522

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39905868      -345273.321    -0.997
   5   1s1/2  1/2  -1   2    -109.39899876       345273.425     0.997
                                                      0.103    -0.000

   5   2s1/2 -1/2  -1  12      -6.75960086       -23344.361    -1.000
   5   2s1/2  1/2  -1   3      -6.75952984        23344.357     1.000
                                                     -0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97042863        -3545.599    -1.000
   5   2p3/2 -1/2  -2   4      -3.97039973        -1184.523    -0.331
   5   2p1/2 -1/2   1   5      -4.00271020        -6005.434     0.331
   5   2p3/2  1/2  -2   3      -3.97037089         1179.233     0.336
   5   2p1/2  1/2   1   3      -4.00273903         6010.713    -0.335
   5   2p3/2  3/2  -2   3      -3.97034210         3545.611     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.099
                                      (S)             0.099
  *********************************************************


          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    -355.63707398     -1761354.107    -0.992
   6   1s1/2  1/2  -1   2    -355.63706509      1761354.118     0.992
                                                      0.011    -0.000

   6   2s1/2 -1/2  -1   8     -38.14941096      -154127.265    -0.999
   6   2s1/2  1/2  -1   3     -38.14901773       154129.374     0.999
                                                      2.110    -0.000

   6   2p3/2 -3/2  -2  10     -31.28205132       -25845.765    -0.998
   6   2p3/2 -1/2  -2   3     -31.28194700        -8620.657    -0.332
   6   2p1/2 -1/2   1   5     -31.70483457       -45062.020     0.331
   6   2p3/2  1/2  -2   3     -31.28184273         8609.984     0.333
   6   2p1/2  1/2   1   3     -31.70493684        45072.330    -0.333
   6   2p3/2  3/2  -2   3     -31.28173851        25846.124     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38420032       -21240.805    -1.000
   6   3s1/2  1/2  -1   3      -3.38304063        21240.594     1.000
                                                     -0.211     0.000

   6   3p3/2 -3/2  -2  14      -1.65119573        -2970.923    -1.000
   6   3p3/2 -1/2  -2   4      -1.65080571        -1010.924    -0.312
   6   3p1/2 -1/2   1   5      -1.69862403        -5174.181     0.312
   6   3p3/2  1/2  -2   3      -1.65042195          971.057     0.354
   6   3p1/2  1/2   1   3      -1.69900819         5214.094    -0.354
   6   3p3/2  3/2  -2   3      -1.65004417         2970.866     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.895
                                      (S)             1.909
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000877

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04442720     -2023733.017    -0.991
   7   1s1/2  1/2  -1   2    -392.04440928      2023733.181     0.991
                                                      0.164    -0.000

   7   2s1/2 -1/2  -1   7     -43.00106887      -180153.754    -0.998
   7   2s1/2  1/2  -1   3     -42.99984649       180160.416     0.998
                                                      6.662    -0.000

   7   2p3/2 -3/2  -2   9     -35.60491621       -30275.271    -0.998
   7   2p3/2 -1/2  -2   3     -35.60459385       -10107.688    -0.331
   7   2p1/2 -1/2   1   5     -36.12456297       -52997.842     0.330
   7   2p3/2  1/2  -2   3     -35.60427189        10076.287     0.334
   7   2p1/2  1/2   1   3     -36.12487834        53028.101    -0.333
   7   2p3/2  3/2  -2   3     -35.60395031        30276.399     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.94714947       -25402.808    -1.000
   7   3s1/2  1/2  -1   3      -3.94397112        25400.802     1.000
                                                     -2.006     0.000

   7   3p3/2 -3/2  -2  14      -2.02883580        -3602.862    -1.000
   7   3p3/2 -1/2  -2   4      -2.02776138        -1256.011    -0.287
   7   3p1/2 -1/2   1   5      -2.08829323        -6272.536     0.287
   7   3p3/2  1/2  -2   4      -2.02672390         1153.313     0.377
   7   3p1/2  1/2   1   4      -2.08933364         6375.686    -0.377
   7   3p3/2  3/2  -2   3      -2.02571979         3602.400     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.795
                                      (S)             4.820
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000889

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21162894     -2312161.130    -0.990
   8   1s1/2  1/2  -1   2    -430.21164009      2312159.992     0.990
                                                     -1.138     0.000

   8   2s1/2 -1/2  -1   7     -48.05333627      -209128.376    -0.998
   8   2s1/2  1/2  -1   3     -48.06042609       209088.682     0.998
                                                    -39.693     0.000

   8   2p3/2 -3/2  -2   9     -40.10871585       -35189.794    -0.998
   8   2p3/2 -1/2  -2   4     -40.11055371       -11643.864    -0.340
   8   2p1/2 -1/2   1   5     -40.74599367       -61964.500     0.339
   8   2p3/2  1/2  -2   3     -40.11240200        11815.980     0.325
   8   2p1/2  1/2   1   3     -40.74418658        61799.185    -0.324
   8   2p3/2  3/2  -2   3     -40.11426091        35183.094     0.998
                                                      0.101     0.000

   8   3s1/2 -1/2  -1  11      -4.48807819       -29936.767    -1.000
   8   3s1/2  1/2  -1   3      -4.50467828        29954.534     1.000
                                                     17.767    -0.000

   8   3p3/2 -3/2  -2  14      -2.38095876        -4284.069    -1.000
   8   3p3/2 -1/2  -2   4      -2.38563051        -1247.134    -0.499
   8   3p1/2 -1/2   1   5      -2.46915983        -7748.682     0.499
   8   3p3/2  1/2  -2   4      -2.39089848         1762.168     0.129
   8   3p1/2  1/2   1   4      -2.46386634         7229.638    -0.129
   8   3p3/2  3/2  -2   3      -2.39707283         4288.081     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -22.963
                                      (S)           -23.065
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001634


 *******************************************************************************
                                <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       -0.0318458129
                  INT       -0.0318458129     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001899074
                  INT       -0.0001899074     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003773
                  INT        0.0000003773     RAT   1.0000000000
 IT   2  charge   DNS       -0.0393540552
                  INT       -0.0393540552     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008598297
                  INT       -0.0008598297     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000942616
                  INT       -0.0000942616     RAT   1.0000000000
 IT   3  charge   DNS       -0.0198538323
                  INT       -0.0198538323     RAT   1.0000000000
 IT   3  spin     DNS       -0.0022681611
                  INT       -0.0022681611     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000215846
                  INT       -0.0000215846     RAT   1.0000000000
 IT   4  charge   DNS        0.0011814600
                  INT        0.0011814600     RAT   1.0000000000
 IT   4  spin     DNS        0.0012816438
                  INT        0.0012816438     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000290594
                  INT       -0.0000290594     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320139399
                  INT       -0.0320139399     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001733181
                  INT       -0.0001733181     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000014991
                  INT       -0.0000014991     RAT   1.0000000000
 IT   6  charge   DNS       -0.0420518671
                  INT       -0.0420518671     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009749217
                  INT       -0.0009749217     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000789128
                  INT       -0.0000789128     RAT   1.0000000000
 IT   7  charge   DNS       -0.0252019541
                  INT       -0.0252019541     RAT   1.0000000000
 IT   7  spin     DNS       -0.0022952406
                  INT       -0.0022952406     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000179812
                  INT       -0.0000179812     RAT   1.0000000000
 IT   8  charge   DNS       -0.0041516532
                  INT       -0.0041516532     RAT   1.0000000000
 IT   8  spin     DNS        0.0022335510
                  INT        0.0022335510     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000807549
                  INT       -0.0000807549     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000874263
 <SCF>:     TOTDOSEF    33.7431631505  TOTDOSEFX   33.7431631505

 <CHRDNS>:  TOTNOS       9.0000874263  DQ           0.0000874263
 <CHRDNS>:  TOTDOS      33.7431631505  TOTDOSX     33.7431631505


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00008743 els.
 E_F CORRECTION     -0.00000259
 NEW FERMI ENERGY    0.69791364


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1952   1.0485    0.0015  -0.0008  -0.00000  0.00000    -2.26 s      0.10
  p    1.7514   1.5391   -0.0147  -0.0036   0.00070  0.00001     0.02 ns     0.00
  d    1.8093   0.3404   -0.0123   0.0007  -0.00327 -0.00006    -0.01 cor    0.10
  f    0.3863   0.0605   -0.0055   0.0003  -0.00077  0.00000   -0.00
 sum   4.1422   2.9885   -0.0309  -0.0034  -0.00334 -0.00005    -2.25 v+c   -2.15
 E_band         1.28216983 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2281   0.5602   -0.0006  -0.0010   0.00000  0.00000    -4.95 s      1.83
  p    2.7363   0.6867   -0.0675  -0.0008   0.00102 -0.00002    -0.02 ns    -0.01
  d   15.2101   2.5970   -0.2145  -0.0167   0.01397 -0.00039    -0.03 cor    1.81
  f    0.4132   0.0671   -0.0058   0.0003  -0.00077  0.00000   -0.00
 sum  18.5877   3.9109   -0.2885  -0.0183   0.01422 -0.00041    -5.01 v+c   -3.20
 E_band         2.19108240 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.6020   -0.0002  -0.0014   0.00000  0.00000    -6.85 s      4.68
  p    2.5963   0.7501   -0.0606  -0.0018   0.00105 -0.00001     0.00 ns    -0.02
  d   18.6423   3.5882   -0.1031  -0.0457   0.01412  0.00032     0.24 cor    4.66
  f    0.3969   0.0639   -0.0057   0.0002  -0.00075  0.00000   -0.00
 sum  21.8599   5.0042   -0.1696  -0.0486   0.01442  0.00031    -6.61 v+c   -1.96
 E_band         2.83947953 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2264   0.6330   -0.0008   0.0013   0.00000 -0.00000     8.34 s    -20.88
  p    2.5596   0.7869   -0.0660   0.0021   0.00121 -0.00004    -0.07 ns     0.09
  d   20.0152   4.6034   -0.5444   0.1601   0.09162 -0.00192    -1.39 cor  -20.79
  f    0.3814   0.0610   -0.0049   0.0003  -0.00070  0.00001   -0.00
 sum  23.1825   6.0843   -0.6161   0.1639   0.09213 -0.00196     6.87 v+c  -13.92
 E_band         3.48367913 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2115   1.0469    0.0018  -0.0008  -0.00000  0.00000    -2.18 s      0.10
  p    1.7386   1.5400   -0.0139  -0.0035   0.00064  0.00001     0.02 ns     0.00
  d    1.8829   0.3470   -0.0173   0.0007  -0.00332 -0.00007    -0.01 cor    0.10
  f    0.3842   0.0609   -0.0063   0.0002  -0.00076  0.00000   -0.00
 sum   4.2172   2.9948   -0.0357  -0.0034  -0.00344 -0.00006    -2.17 v+c   -2.07
 E_band         1.27913121 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2356   0.5584   -0.0004  -0.0010   0.00000  0.00000    -4.81 s      1.91
  p    2.6443   0.6959   -0.0628  -0.0009   0.00095 -0.00002    -0.01 ns    -0.01
  d   14.5046   2.5954   -0.1826  -0.0171   0.01188 -0.00033    -0.02 cor    1.90
  f    0.4143   0.0674   -0.0067   0.0002  -0.00078  0.00000   -0.00
 sum  17.7987   3.9171   -0.2525  -0.0188   0.01205 -0.00035    -4.85 v+c   -2.96
 E_band         2.18384759 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2331   0.6000   -0.0000  -0.0013   0.00000  0.00000    -6.74 s      4.82
  p    2.5150   0.7582   -0.0562  -0.0019   0.00095 -0.00001     0.01 ns    -0.03
  d   18.4369   3.5875   -0.0836  -0.0463   0.01124  0.00034     0.25 cor    4.79
  f    0.3976   0.0643   -0.0065   0.0002  -0.00076  0.00000   -0.00
 sum  21.5826   5.0099   -0.1464  -0.0493   0.01144  0.00033    -6.48 v+c   -1.69
 E_band         2.83109879 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2361   0.6304   -0.0006   0.0015   0.00000 -0.00000     9.74 s    -23.07
  p    2.4849   0.7937   -0.0620   0.0025   0.00112 -0.00004    -0.07 ns     0.10
  d   20.5879   4.6048   -0.4324   0.1850   0.09934 -0.00230    -1.64 cor  -22.96
  f    0.3820   0.0614   -0.0057   0.0003  -0.00071  0.00000   -0.00
 sum  23.6909   6.0903   -0.5007   0.1893   0.09974 -0.00234     8.03 v+c  -14.94
 E_band         3.47727313 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7432   9.0000             0.0528           -0.00113
 E_band         4.89182723 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988478476230949     
 <SCF>:   QEL    21.910887924558093     
 <SCF>:   QEL    23.004199634193796     
 <SCF>:   QEL    24.084349711508008     
 <SCF>:   QEL    12.994824829980361     
 <SCF>:   QEL    21.917078438956171     
 <SCF>:   QEL    23.009949201359841     
 <SCF>:   QEL    24.090253689403774     

          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  12.98848  -0.01152   0.00000    1  -0.00112   0.00078
       2   721  22  21.91089  -0.08911   0.00000    1  -0.00112   0.00078
       3   721  23  23.00420   0.00420  -0.00000    1  -0.00112   0.00078
       4   721  24  24.08435   0.08435   0.00000    1  -0.00112   0.00078
       5   721  13  12.99482  -0.00518   0.00000    2   0.00112  -0.00078
       6   721  22  21.91708  -0.08292  -0.00000    2   0.00112  -0.00078
       7   721  23  23.00995   0.00995  -0.00000    2   0.00112  -0.00078
       8   721  24  24.09025   0.09025   0.00000    2   0.00112  -0.00078

     total energy       -3090.29811745

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750630
 *******************************************************************************

     rms-error for type  1:  V =  6.6497D-04     B =  4.7299D-04
     rms-error for type  2:  V =  9.1217D-04     B =  4.9801D-04
     rms-error for type  3:  V =  2.0863D-03     B =  4.7799D-04
     rms-error for type  4:  V =  2.0997D-03     B =  7.1632D-03
     rms-error for type  5:  V =  1.3267D-03     B =  4.7010D-04
     rms-error for type  6:  V =  6.2699D-04     B =  5.9074D-04
     rms-error for type  7:  V =  1.8728D-03     B =  6.2408D-04
     rms-error for type  8:  V =  1.3320D-03     B =  6.7349D-03
     iter.  24     average:  V =  2.0997D-03     B =  7.1632D-03

     execution time for last iteration        11.097 sec


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


 *******************************************************************************
  24 ERR 0.210E-02 0.716E-02 EF  0.69791 -0.00000 D  33.743 M   0.0528  -0.0011
     ETOT      -3090.29811745    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  =  -1.648

          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    -109.395818     2     2    core     -
          Al     1  13   2  s  1/2      -6.757156     2     4    core     -
          Al     1  13   2  p  1/2      -4.000291
          Al     1  13   2  p  3/2      -3.967955     6    10    core     -

          Ti     2  22   1  s  1/2    -355.633917     2     2    core     -
          Ti     2  22   2  s  1/2     -38.145724     2     4    core     -
          Ti     2  22   2  p  1/2     -31.701433
          Ti     2  22   2  p  3/2     -31.278440     6    10    core     -
          Ti     2  22   3  s  1/2      -3.380968     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696384
          Ti     2  22   3  p  3/2      -1.648216     6    18    core     -

          V      3  23   1  s  1/2    -392.041344     2     2    core     -
          V      3  23   2  s  1/2     -42.997254     2     4    core     -
          V      3  23   2  p  1/2     -36.121533
          V      3  23   2  p  3/2     -35.601245     6    10    core     -
          V      3  23   3  s  1/2      -3.942900     2    12    core     -
          V      3  23   3  p  1/2      -2.086275
          V      3  23   3  p  3/2      -2.024792     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209694     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055012     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743208
          Cr     4  24   2  p  3/2     -40.109617     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494663     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464133
          Cr     4  24   3  p  3/2      -2.387397     6    18    core     -

          Al     5  13   1  s  1/2    -109.399047     2     2    core     -
          Al     5  13   2  s  1/2      -6.759541     2     4    core     -
          Al     5  13   2  p  1/2      -4.002704
          Al     5  13   2  p  3/2      -3.970364     6    10    core     -

          Ti     6  22   1  s  1/2    -355.637200     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149293     2     4    core     -
          Ti     6  22   2  p  1/2     -31.704971
          Ti     6  22   2  p  3/2     -31.281980     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383636     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698823
          Ti     6  22   3  p  3/2      -1.650633     6    18    core     -

          V      7  23   1  s  1/2    -392.044543     2     2    core     -
          V      7  23   2  s  1/2     -43.000537     2     4    core     -
          V      7  23   2  p  1/2     -36.124806
          V      7  23   2  p  3/2     -35.604518     6    10    core     -
          V      7  23   3  s  1/2      -3.945575     2    12    core     -
          V      7  23   3  p  1/2      -2.088791
          V      7  23   3  p  3/2      -2.027290     6    18    core     -

          Cr     8  24   1  s  1/2    -430.211768     2     2    core     -
          Cr     8  24   2  s  1/2     -48.056964     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745169
          Cr     8  24   2  p  3/2     -40.111578     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496385     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465768
          Cr     8  24   3  p  3/2      -2.389022     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    -109.39584823      -345272.841    -0.997
   1   1s1/2  1/2  -1   2    -109.39578837       345272.946     0.997
                                                      0.105    -0.000

   1   2s1/2 -1/2  -1  12      -6.75719130       -23342.609    -1.000
   1   2s1/2  1/2  -1   3      -6.75712019        23342.604     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96799879        -3545.180    -1.000
   1   2p3/2 -1/2  -2   4      -3.96796985        -1184.389    -0.331
   1   2p1/2 -1/2   1   5      -4.00027617        -6004.728     0.331
   1   2p3/2  1/2  -2   3      -3.96794095         1179.089     0.336
   1   2p1/2  1/2   1   3      -4.00030504         6010.016    -0.335
   1   2p3/2  3/2  -2   3      -3.96791211         3545.192     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.101
                                      (S)             0.101
  *********************************************************


          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    -355.63392141     -1761354.394    -0.992
   2   1s1/2  1/2  -1   2    -355.63391276      1761354.399     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.14591048      -154127.559    -0.999
   2   2s1/2  1/2  -1   3     -38.14553710       154129.561     0.999
                                                      2.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.27858892       -25845.872    -0.998
   2   2p3/2 -1/2  -2   3     -31.27848989        -8620.419    -0.332
   2   2p1/2 -1/2   1   5     -31.70138461       -45062.456     0.331
   2   2p3/2  1/2  -2   3     -31.27839090         8610.286     0.333
   2   2p1/2  1/2   1   3     -31.70148170        45072.243    -0.333
   2   2p3/2  3/2  -2   3     -31.27829196        25846.213     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.38151841       -21236.016    -1.000
   2   3s1/2  1/2  -1   3      -3.38041737        21235.817     1.000
                                                     -0.198     0.000

   2   3p3/2 -3/2  -2  14      -1.64876307        -2969.822    -1.000
   2   3p3/2 -1/2  -2   4      -1.64839307        -1009.483    -0.313
   2   3p1/2 -1/2   1   5      -1.69620713        -5173.384     0.313
   2   3p3/2  1/2  -2   3      -1.64802872          971.630     0.353
   2   3p1/2  1/2   1   3      -1.69657188         5211.281    -0.353
   2   3p3/2  3/2  -2   3      -1.64766976         2969.769     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.795
                                      (S)             1.809
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000849

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04135281     -2023733.030    -0.991
   3   1s1/2  1/2  -1   2    -392.04133500      2023733.187     0.991
                                                      0.157    -0.000

   3   2s1/2 -1/2  -1   7     -42.99784387      -180153.944    -0.998
   3   2s1/2  1/2  -1   3     -42.99666328       180160.376     0.998
                                                      6.432    -0.000

   3   2p3/2 -3/2  -2   9     -35.60171186       -30275.330    -0.998
   3   2p3/2 -1/2  -2   3     -35.60140050       -10107.164    -0.331
   3   2p1/2 -1/2   1   5     -36.12138124       -52998.431     0.330
   3   2p3/2  1/2  -2   3     -35.60108950        10076.832     0.334
   3   2p1/2  1/2   1   3     -36.12168586        53027.660    -0.333
   3   2p3/2  3/2  -2   3     -35.60077887        30276.419     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94443594       -25399.140    -1.000
   3   3s1/2  1/2  -1   3      -3.94136452        25397.213     1.000
                                                     -1.927     0.000

   3   3p3/2 -3/2  -2  14      -2.02629805        -3601.970    -1.000
   3   3p3/2 -1/2  -2   4      -2.02526081        -1253.747    -0.289
   3   3p1/2 -1/2   1   5      -2.08580465        -6273.013     0.288
   3   3p3/2  1/2  -2   4      -2.02425804         1154.493     0.376
   3   3p1/2  1/2   1   4      -2.08681025         6372.701    -0.376
   3   3p3/2  3/2  -2   3      -2.02328650         3601.526     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.637
                                      (S)             4.662
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000882

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20969055     -2312160.751    -0.990
   4   1s1/2  1/2  -1   2    -430.20969684      2312159.741     0.990
                                                     -1.011     0.000

   4   2s1/2 -1/2  -1   7     -48.05184601      -209126.233    -0.998
   4   2s1/2  1/2  -1   3     -48.05817755       209090.750     0.998
                                                    -35.483     0.000

   4   2p3/2 -3/2  -2   9     -40.10714198       -35189.425    -0.998
   4   2p3/2 -1/2  -2   4     -40.10878379       -11652.862    -0.339
   4   2p1/2 -1/2   1   5     -40.74402320       -61955.833     0.338
   4   2p3/2  1/2  -2   3     -40.11043394        11806.524     0.326
   4   2p1/2  1/2   1   3     -40.74240989        61808.251    -0.325
   4   2p3/2  3/2  -2   3     -40.11209254        35183.435     0.998
                                                      0.091     0.000

   4   3s1/2 -1/2  -1  11      -4.48725330       -29935.874    -1.000
   4   3s1/2  1/2  -1   3      -4.50207385        29951.843     1.000
                                                     15.969    -0.000

   4   3p3/2 -3/2  -2  14      -2.38020613        -4283.784    -1.000
   4   3p3/2 -1/2  -2   4      -2.38443816        -1260.213    -0.484
   4   3p1/2 -1/2   1   5      -2.46710389        -7734.416     0.483
   4   3p3/2  1/2  -2   4      -2.38915861         1718.489     0.152
   4   3p1/2  1/2   1   4      -2.46236050         7272.535    -0.152
   4   3p3/2  3/2  -2   3      -2.39458919         4287.391     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -20.433
                                      (S)           -20.525
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001496

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39907676      -345273.340    -0.997
   5   1s1/2  1/2  -1   2    -109.39901810       345273.442     0.997
                                                      0.102    -0.000

   5   2s1/2 -1/2  -1  12      -6.75957541       -23344.386    -1.000
   5   2s1/2  1/2  -1   3      -6.75950584        23344.382     1.000
                                                     -0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97040687        -3545.606    -1.000
   5   2p3/2 -1/2  -2   4      -3.97037857        -1184.472    -0.331
   5   2p1/2 -1/2   1   5      -4.00268969        -6005.500     0.331
   5   2p3/2  1/2  -2   3      -3.97035031         1179.289     0.336
   5   2p1/2  1/2   1   3      -4.00271793         6010.672    -0.335
   5   2p3/2  3/2  -2   3      -3.97032210         3545.617     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.098
                                      (S)             0.097
  *********************************************************


          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    -355.63720426     -1761354.161    -0.992
   6   1s1/2  1/2  -1   2    -355.63719543      1761354.173     0.992
                                                      0.012    -0.000

   6   2s1/2 -1/2  -1   8     -38.14948691      -154127.394    -0.999
   6   2s1/2  1/2  -1   3     -38.14909836       154129.479     0.999
                                                      2.084    -0.000

   6   2p3/2 -3/2  -2  10     -31.28213419       -25845.793    -0.998
   6   2p3/2 -1/2  -2   3     -31.28203109        -8620.603    -0.332
   6   2p1/2 -1/2   1   5     -31.70492035       -45062.125     0.331
   6   2p3/2  1/2  -2   3     -31.28192805         8610.055     0.333
   6   2p1/2  1/2   1   3     -31.70502141        45072.314    -0.333
   6   2p3/2  3/2  -2   3     -31.28182506        25846.148     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38420887       -21240.912    -1.000
   6   3s1/2  1/2  -1   3      -3.38306271        21240.705     1.000
                                                     -0.208     0.000

   6   3p3/2 -3/2  -2  14      -1.65120187        -2970.944    -1.000
   6   3p3/2 -1/2  -2   4      -1.65081645        -1010.684    -0.312
   6   3p1/2 -1/2   1   5      -1.69863930        -5174.466     0.312
   6   3p3/2  1/2  -2   3      -1.65043714          971.280     0.354
   6   3p1/2  1/2   1   3      -1.69901901         5213.916    -0.354
   6   3p3/2  3/2  -2   3      -1.65006368         2970.889     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.874
                                      (S)             1.888
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000868

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04455182     -2023733.064    -0.991
   7   1s1/2  1/2  -1   2    -392.04453420      2023733.227     0.991
                                                      0.164    -0.000

   7   2s1/2 -1/2  -1   7     -43.00114465      -180153.885    -0.998
   7   2s1/2  1/2  -1   3     -42.99992906       180160.512     0.998
                                                      6.627    -0.000

   7   2p3/2 -3/2  -2   9     -35.60499863       -30275.299    -0.998
   7   2p3/2 -1/2  -2   3     -35.60467809       -10107.608    -0.331
   7   2p1/2 -1/2   1   5     -36.12464945       -52997.970     0.330
   7   2p3/2  1/2  -2   3     -35.60435792        10076.383     0.334
   7   2p1/2  1/2   1   3     -36.12496304        53028.059    -0.333
   7   2p3/2  3/2  -2   3     -35.60403815        30276.420     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.94715531       -25402.931    -1.000
   7   3s1/2  1/2  -1   3      -3.94399449        25400.934     1.000
                                                     -1.997     0.000

   7   3p3/2 -3/2  -2  14      -2.02883931        -3602.887    -1.000
   7   3p3/2 -1/2  -2   4      -2.02777103        -1255.693    -0.287
   7   3p1/2 -1/2   1   5      -2.08830829        -6272.907     0.287
   7   3p3/2  1/2  -2   4      -2.02673928         1153.564     0.377
   7   3p1/2  1/2   1   4      -2.08934296         6375.486    -0.377
   7   3p3/2  3/2  -2   3      -2.02574055         3602.426     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.768
                                      (S)             4.793
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000884

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21176264     -2312161.183    -0.990
   8   1s1/2  1/2  -1   2    -430.21177381      2312160.061     0.990
                                                     -1.122     0.000

   8   2s1/2 -1/2  -1   7     -48.05347087      -209128.223    -0.998
   8   2s1/2  1/2  -1   3     -48.06045652       209089.114     0.998
                                                    -39.108     0.000

   8   2p3/2 -3/2  -2   9     -40.10884588       -35189.774    -0.998
   8   2p3/2 -1/2  -2   4     -40.11065691       -11645.104    -0.340
   8   2p1/2 -1/2   1   5     -40.74607001       -61963.369     0.339
   8   2p3/2  1/2  -2   3     -40.11247807        11814.694     0.325
   8   2p1/2  1/2   1   3     -40.74428945        61800.481    -0.324
   8   2p3/2  3/2  -2   3     -40.11430954        35183.172     0.998
                                                      0.100     0.000

   8   3s1/2 -1/2  -1  11      -4.48820726       -29937.019    -1.000
   8   3s1/2  1/2  -1   3      -4.50456359        29954.522     1.000
                                                     17.503    -0.000

   8   3p3/2 -3/2  -2  14      -2.38108323        -4284.120    -1.000
   8   3p3/2 -1/2  -2   4      -2.38569571        -1248.873    -0.497
   8   3p1/2 -1/2   1   5      -2.46910720        -7746.960     0.497
   8   3p3/2  1/2  -2   4      -2.39088923         1756.118     0.132
   8   3p1/2  1/2   1   4      -2.46388853         7235.763    -0.132
   8   3p3/2  3/2  -2   3      -2.39696071         4288.072     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -22.627
                                      (S)           -22.727
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001611


 *******************************************************************************
                                <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       -0.0318455416
                  INT       -0.0318455416     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001868110
                  INT       -0.0001868110     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003430
                  INT        0.0000003430     RAT   0.9999999997
 IT   2  charge   DNS       -0.0393526641
                  INT       -0.0393526641     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008487812
                  INT       -0.0008487812     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000926293
                  INT       -0.0000926293     RAT   1.0000000000
 IT   3  charge   DNS       -0.0198527926
                  INT       -0.0198527926     RAT   1.0000000000
 IT   3  spin     DNS       -0.0022421812
                  INT       -0.0022421812     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000206070
                  INT       -0.0000206070     RAT   1.0000000000
 IT   4  charge   DNS        0.0011893400
                  INT        0.0011893400     RAT   1.0000000000
 IT   4  spin     DNS        0.0012558793
                  INT        0.0012558793     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000282911
                  INT       -0.0000282911     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320136274
                  INT       -0.0320136274     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001705290
                  INT       -0.0001705290     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000015064
                  INT       -0.0000015064     RAT   1.0000000000
 IT   6  charge   DNS       -0.0420507260
                  INT       -0.0420507260     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009619230
                  INT       -0.0009619230     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000774203
                  INT       -0.0000774203     RAT   1.0000000000
 IT   7  charge   DNS       -0.0252008244
                  INT       -0.0252008244     RAT   1.0000000000
 IT   7  spin     DNS       -0.0022639315
                  INT       -0.0022639315     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000172141
                  INT       -0.0000172141     RAT   1.0000000000
 IT   8  charge   DNS       -0.0041449815
                  INT       -0.0041449815     RAT   1.0000000000
 IT   8  spin     DNS        0.0022096411
                  INT        0.0022096411     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000794304
                  INT       -0.0000794304     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0001250244
 <SCF>:     TOTDOSEF    33.7427616907  TOTDOSEFX   33.7427616907

 <CHRDNS>:  TOTNOS       9.0001250244  DQ           0.0001250244
 <CHRDNS>:  TOTDOS      33.7427616907  TOTDOSX     33.7427616907


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00012502 els.
 E_F CORRECTION     -0.00000371
 NEW FERMI ENERGY    0.69790994


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1952   1.0485    0.0015  -0.0008  -0.00000  0.00000    -2.21 s      0.10
  p    1.7514   1.5391   -0.0143  -0.0035   0.00069  0.00001     0.02 ns     0.00
  d    1.8093   0.3404   -0.0120   0.0007  -0.00322 -0.00006    -0.01 cor    0.10
  f    0.3863   0.0605   -0.0054   0.0003  -0.00076  0.00000   -0.00
 sum   4.1421   2.9885   -0.0303  -0.0034  -0.00329 -0.00005    -2.20 v+c   -2.10
 E_band         1.28216083 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2281   0.5602   -0.0006  -0.0010   0.00000  0.00000    -4.88 s      1.81
  p    2.7362   0.6866   -0.0663  -0.0008   0.00101 -0.00002    -0.02 ns    -0.01
  d   15.2103   2.5970   -0.2111  -0.0165   0.01380 -0.00038    -0.03 cor    1.80
  f    0.4132   0.0671   -0.0057   0.0003  -0.00076  0.00000   -0.00
 sum  18.5879   3.9109   -0.2836  -0.0181   0.01405 -0.00040    -4.93 v+c   -3.14
 E_band         2.19106858 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2245   0.6020   -0.0002  -0.0013   0.00000  0.00000    -6.77 s      4.66
  p    2.5963   0.7500   -0.0594  -0.0018   0.00103 -0.00001     0.00 ns    -0.02
  d   18.6425   3.5881   -0.1008  -0.0453   0.01384  0.00032     0.24 cor    4.64
  f    0.3968   0.0639   -0.0056   0.0002  -0.00074  0.00000   -0.00
 sum  21.8602   5.0042   -0.1660  -0.0482   0.01414  0.00031    -6.53 v+c   -1.90
 E_band         2.83945122 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2264   0.6330   -0.0008   0.0012   0.00000 -0.00000     8.19 s    -20.52
  p    2.5595   0.7869   -0.0647   0.0021   0.00119 -0.00004    -0.07 ns     0.09
  d   20.0140   4.6034   -0.5346   0.1574   0.09011 -0.00188    -1.36 cor  -20.43
  f    0.3814   0.0610   -0.0048   0.0003  -0.00069  0.00001   -0.00
 sum  23.1813   6.0844   -0.6049   0.1610   0.09060 -0.00192     6.75 v+c  -13.68
 E_band         3.48370060 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2115   1.0469    0.0018  -0.0008  -0.00000  0.00000    -2.13 s      0.10
  p    1.7386   1.5400   -0.0136  -0.0034   0.00062  0.00001     0.02 ns     0.00
  d    1.8829   0.3470   -0.0170   0.0007  -0.00326 -0.00006    -0.01 cor    0.10
  f    0.3842   0.0609   -0.0062   0.0002  -0.00075  0.00000   -0.00
 sum   4.2172   2.9948   -0.0349  -0.0033  -0.00338 -0.00005    -2.12 v+c   -2.03
 E_band         1.27912328 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2356   0.5584   -0.0004  -0.0010   0.00000  0.00000    -4.74 s      1.89
  p    2.6443   0.6959   -0.0616  -0.0009   0.00093 -0.00002    -0.01 ns    -0.01
  d   14.5047   2.5954   -0.1786  -0.0169   0.01169 -0.00032    -0.02 cor    1.87
  f    0.4143   0.0674   -0.0066   0.0002  -0.00077  0.00000   -0.00
 sum  17.7988   3.9171   -0.2471  -0.0185   0.01186 -0.00034    -4.77 v+c   -2.90
 E_band         2.18383741 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2331   0.6000   -0.0000  -0.0013   0.00000  0.00000    -6.65 s      4.79
  p    2.5149   0.7582   -0.0551  -0.0019   0.00094 -0.00001     0.01 ns    -0.03
  d   18.4371   3.5875   -0.0807  -0.0458   0.01098  0.00034     0.25 cor    4.77
  f    0.3976   0.0643   -0.0064   0.0002  -0.00074  0.00000   -0.00
 sum  21.5828   5.0099   -0.1422  -0.0488   0.01117  0.00033    -6.40 v+c   -1.63
 E_band         2.83108770 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2361   0.6304   -0.0006   0.0015  -0.00000 -0.00000     9.62 s    -22.73
  p    2.4849   0.7937   -0.0608   0.0024   0.00110 -0.00004    -0.07 ns     0.10
  d   20.5871   4.6048   -0.4251   0.1824   0.09791 -0.00227    -1.62 cor  -22.63
  f    0.3820   0.0614   -0.0056   0.0003  -0.00070  0.00000   -0.00
 sum  23.6900   6.0903   -0.4921   0.1866   0.09831 -0.00230     7.92 v+c  -14.70
 E_band         3.47729440 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7428   9.0000             0.0517           -0.00110
 E_band         4.89181798 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988476992079805     
 <SCF>:   QEL    21.910872816521096     
 <SCF>:   QEL    23.004158748270797     
 <SCF>:   QEL    24.084386325904607     
 <SCF>:   QEL    12.994827168284887     
 <SCF>:   QEL    21.917069990901240     
 <SCF>:   QEL    23.009939300616512     
 <SCF>:   QEL    24.090289687325814     

          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  12.98848  -0.01152  -0.00000    1  -0.00112   0.00079
       2   721  22  21.91087  -0.08913   0.00000    1  -0.00112   0.00079
       3   721  23  23.00416   0.00416   0.00000    1  -0.00112   0.00079
       4   721  24  24.08439   0.08439   0.00000    1  -0.00112   0.00079
       5   721  13  12.99483  -0.00517  -0.00000    2   0.00112  -0.00079
       6   721  22  21.91707  -0.08293   0.00000    2   0.00112  -0.00079
       7   721  23  23.00994   0.00994   0.00000    2   0.00112  -0.00079
       8   721  24  24.09029   0.09029  -0.00000    2   0.00112  -0.00079

     total energy       -3090.29811939

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750629
 *******************************************************************************

     rms-error for type  1:  V =  5.5454D-04     B =  4.6373D-04
     rms-error for type  2:  V =  6.7389D-04     B =  5.0782D-04
     rms-error for type  3:  V =  1.5186D-03     B =  5.1205D-04
     rms-error for type  4:  V =  1.5509D-03     B =  7.0378D-03
     rms-error for type  5:  V =  1.2035D-03     B =  4.5906D-04
     rms-error for type  6:  V =  4.0220D-04     B =  5.9925D-04
     rms-error for type  7:  V =  1.5976D-03     B =  6.5988D-04
     rms-error for type  8:  V =  8.8701D-04     B =  6.6204D-03
     iter.  25     average:  V =  1.5976D-03     B =  7.0378D-03

     execution time for last iteration        11.110 sec


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


 *******************************************************************************
  25 ERR 0.160E-02 0.704E-02 EF  0.69791 -0.00000 D  33.743 M   0.0517  -0.0011
     ETOT      -3090.29811939    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  =  -1.648

          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    -109.396014     2     2    core     -
          Al     1  13   2  s  1/2      -6.757162     2     4    core     -
          Al     1  13   2  p  1/2      -4.000303
          Al     1  13   2  p  3/2      -3.967968     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634676     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146071     2     4    core     -
          Ti     2  22   2  p  1/2     -31.701830
          Ti     2  22   2  p  3/2     -31.278834     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381012     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696424
          Ti     2  22   3  p  3/2      -1.648256     6    18    core     -

          V      3  23   1  s  1/2    -392.042266     2     2    core     -
          V      3  23   2  s  1/2     -42.997730     2     4    core     -
          V      3  23   2  p  1/2     -36.122066
          V      3  23   2  p  3/2     -35.601774     6    10    core     -
          V      3  23   3  s  1/2      -3.942965     2    12    core     -
          V      3  23   3  p  1/2      -2.086333
          V      3  23   3  p  3/2      -2.024848     6    18    core     -

          Cr     4  24   1  s  1/2    -430.211130     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055724     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744016
          Cr     4  24   2  p  3/2     -40.110418     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494735     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464200
          Cr     4  24   3  p  3/2      -2.387462     6    18    core     -

          Al     5  13   1  s  1/2    -109.399244     2     2    core     -
          Al     5  13   2  s  1/2      -6.759555     2     4    core     -
          Al     5  13   2  p  1/2      -4.002724
          Al     5  13   2  p  3/2      -3.970385     6    10    core     -

          Ti     6  22   1  s  1/2    -355.637925     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149622     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705347
          Ti     6  22   2  p  3/2     -31.282353     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383681     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698865
          Ti     6  22   3  p  3/2      -1.650674     6    18    core     -

          V      7  23   1  s  1/2    -392.045422     2     2    core     -
          V      7  23   2  s  1/2     -43.000986     2     4    core     -
          V      7  23   2  p  1/2     -36.125310
          V      7  23   2  p  3/2     -35.605018     6    10    core     -
          V      7  23   3  s  1/2      -3.945639     2    12    core     -
          V      7  23   3  p  1/2      -2.088848
          V      7  23   3  p  3/2      -2.027346     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213177     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057658     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745959
          Cr     8  24   2  p  3/2     -40.112359     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496459     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465838
          Cr     8  24   3  p  3/2      -2.389089     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    -109.39603701      -345273.098    -0.997
   1   1s1/2  1/2  -1   2    -109.39599080       345273.183     0.997
                                                      0.085    -0.000

   1   2s1/2 -1/2  -1  12      -6.75718953       -23342.660    -1.000
   1   2s1/2  1/2  -1   3      -6.75713436        23342.660     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96800162        -3545.203    -1.000
   1   2p3/2 -1/2  -2   4      -3.96797909        -1183.806    -0.331
   1   2p1/2 -1/2   1   5      -4.00029200        -6005.354     0.331
   1   2p3/2  1/2  -2   3      -3.96795659         1179.678     0.335
   1   2p1/2  1/2   1   3      -4.00031449         6009.472    -0.335
   1   2p3/2  3/2  -2   3      -3.96793411         3545.213     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.085
                                      (S)             0.084
  *********************************************************


          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    -355.63467991     -1761354.937    -0.992
   2   1s1/2  1/2  -1   2    -355.63467193      1761354.955     0.992
                                                      0.018    -0.000

   2   2s1/2 -1/2  -1   8     -38.14624113      -154128.477    -0.999
   2   2s1/2  1/2  -1   3     -38.14590176       154130.299     0.999
                                                      1.822    -0.000

   2   2p3/2 -3/2  -2  10     -31.27896929       -25846.073    -0.998
   2   2p3/2 -1/2  -2   3     -31.27887916        -8620.025    -0.332
   2   2p1/2 -1/2   1   5     -31.70178606       -45063.217     0.331
   2   2p3/2  1/2  -2   3     -31.27878907         8610.802     0.333
   2   2p1/2  1/2   1   3     -31.70187443        45072.126    -0.332
   2   2p3/2  3/2  -2   3     -31.27869901        25846.383     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.38151412       -21236.291    -1.000
   2   3s1/2  1/2  -1   3      -3.38051028        21236.113     1.000
                                                     -0.178     0.000

   2   3p3/2 -3/2  -2  14      -1.64875469        -2969.875    -1.000
   2   3p3/2 -1/2  -2   4      -1.64841756        -1007.738    -0.315
   2   3p1/2 -1/2   1   5      -1.69626269        -5175.250     0.314
   2   3p3/2  1/2  -2   3      -1.64808513          973.203     0.351
   2   3p1/2  1/2   1   3      -1.69659547         5209.822    -0.351
   2   3p3/2  3/2  -2   3      -1.64775719         2969.830     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.650
                                      (S)             1.663
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000795

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04227349     -2023733.636    -0.991
   3   1s1/2  1/2  -1   2    -392.04225892      2023733.796     0.991
                                                      0.160    -0.000

   3   2s1/2 -1/2  -1   7     -42.99831005      -180154.991    -0.998
   3   2s1/2  1/2  -1   3     -42.99715010       180161.333     0.998
                                                      6.342    -0.000

   3   2p3/2 -3/2  -2   9     -35.60223236       -30275.556    -0.998
   3   2p3/2 -1/2  -2   3     -35.60192672       -10106.957    -0.331
   3   2p1/2 -1/2   1   5     -36.12191727       -52999.083     0.330
   3   2p3/2  1/2  -2   3     -35.60162143        10077.182     0.334
   3   2p1/2  1/2   1   3     -36.12221628        53027.770    -0.333
   3   2p3/2  3/2  -2   3     -35.60131649        30276.630     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94447464       -25399.679    -1.000
   3   3s1/2  1/2  -1   3      -3.94145593        25397.750     1.000
                                                     -1.929     0.000

   3   3p3/2 -3/2  -2  14      -2.02632770        -3602.078    -1.000
   3   3p3/2 -1/2  -2   4      -2.02530921        -1252.789    -0.289
   3   3p1/2 -1/2   1   5      -2.08587023        -6274.196     0.289
   3   3p3/2  1/2  -2   4      -2.02432396         1155.276     0.375
   3   3p1/2  1/2   1   4      -2.08685828         6372.143    -0.375
   3   3p3/2  3/2  -2   3      -2.02336890         3601.634     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.549
                                      (S)             4.574
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000867

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21112845     -2312161.618    -0.990
   4   1s1/2  1/2  -1   2    -430.21113222      2312160.839     0.990
                                                     -0.779     0.000

   4   2s1/2 -1/2  -1   7     -48.05326514      -209124.000    -0.998
   4   2s1/2  1/2  -1   3     -48.05818205       209096.430     0.998
                                                    -27.570     0.000

   4   2p3/2 -3/2  -2   9     -40.10849623       -35189.131    -0.998
   4   2p3/2 -1/2  -2   4     -40.10977247       -11669.812    -0.338
   4   2p1/2 -1/2   1   5     -40.74464792       -61940.336     0.337
   4   2p3/2  1/2  -2   3     -40.11105374        11789.121     0.327
   4   2p1/2  1/2   1   3     -40.74339528        61825.751    -0.326
   4   2p3/2  3/2  -2   3     -40.11234010        35184.477     0.998
                                                      0.070     0.000

   4   3s1/2 -1/2  -1  11      -4.48898528       -29938.336    -1.000
   4   3s1/2  1/2  -1   3      -4.50048468        29950.850     1.000
                                                     12.513    -0.000

   4   3p3/2 -3/2  -2  14      -2.38188396        -4284.318    -1.000
   4   3p3/2 -1/2  -2   4      -2.38525887        -1288.639    -0.453
   4   3p1/2 -1/2   1   5      -2.46641190        -7705.903     0.453
   4   3p3/2  1/2  -2   4      -2.38894274         1642.250     0.195
   4   3p1/2  1/2   1   4      -2.46271005         7349.464    -0.195
   4   3p3/2  3/2  -2   3      -2.39303984         4287.145     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -15.765
                                      (S)           -15.835
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001157

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39926672      -345273.593    -0.997
   5   1s1/2  1/2  -1   2    -109.39922206       345273.675     0.997
                                                      0.082    -0.000

   5   2s1/2 -1/2  -1  12      -6.75958214       -23344.430    -1.000
   5   2s1/2  1/2  -1   3      -6.75952878        23344.430     1.000
                                                     -0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97041764        -3545.627    -1.000
   5   2p3/2 -1/2  -2   4      -3.97039584        -1183.879    -0.331
   5   2p1/2 -1/2   1   5      -4.00271364        -6006.133     0.331
   5   2p3/2  1/2  -2   3      -3.97037407         1179.887     0.335
   5   2p1/2  1/2   1   3      -4.00273539         6010.116    -0.335
   5   2p3/2  3/2  -2   3      -3.97035233         3545.637     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.082
                                      (S)             0.082
  *********************************************************


          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    -355.63792927     -1761354.689    -0.992
   6   1s1/2  1/2  -1   2    -355.63792124      1761354.712     0.992
                                                      0.023    -0.000

   6   2s1/2 -1/2  -1   8     -38.14979514      -154128.296    -0.999
   6   2s1/2  1/2  -1   3     -38.14944792       154130.162     0.999
                                                      1.865    -0.000

   6   2p3/2 -3/2  -2  10     -31.28249105       -25845.990    -0.998
   6   2p3/2 -1/2  -2   3     -31.28239880        -8620.106    -0.332
   6   2p1/2 -1/2   1   5     -31.70530202       -45062.970     0.331
   6   2p3/2  1/2  -2   3     -31.28230660         8610.668     0.333
   6   2p1/2  1/2   1   3     -31.70539246        45072.088    -0.332
   6   2p3/2  3/2  -2   3     -31.28221443        25846.307     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.38419500       -21241.151    -1.000
   6   3s1/2  1/2  -1   3      -3.38316735        21240.970     1.000
                                                     -0.181     0.000

   6   3p3/2 -3/2  -2  14      -1.65118472        -2970.990    -1.000
   6   3p3/2 -1/2  -2   4      -1.65083941        -1008.546    -0.314
   6   3p1/2 -1/2   1   5      -1.69869976        -5176.714     0.314
   6   3p3/2  1/2  -2   3      -1.65049902          973.188     0.352
   6   3p1/2  1/2   1   3      -1.69904049         5212.108    -0.352
   6   3p3/2  3/2  -2   3      -1.65016334         2970.944     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.695
                                      (S)             1.707
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000801

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04542916     -2023733.654    -0.991
   7   1s1/2  1/2  -1   2    -392.04541500      2023733.818     0.991
                                                      0.164    -0.000

   7   2s1/2 -1/2  -1   7     -43.00157565      -180154.932    -0.998
   7   2s1/2  1/2  -1   3     -43.00039650       180161.384     0.998
                                                      6.451    -0.000

   7   2p3/2 -3/2  -2   9     -35.60548350       -30275.523    -0.998
   7   2p3/2 -1/2  -2   3     -35.60517285       -10107.193    -0.331
   7   2p1/2 -1/2   1   5     -36.12515796       -52998.803     0.330
   7   2p3/2  1/2  -2   3     -35.60486256        10076.932     0.334
   7   2p1/2  1/2   1   3     -36.12546185        53027.959    -0.333
   7   2p3/2  3/2  -2   3     -35.60455264        30276.615     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.94717230       -25403.403    -1.000
   7   3s1/2  1/2  -1   3      -3.94410517        25401.430     1.000
                                                     -1.974     0.000

   7   3p3/2 -3/2  -2  14      -2.02884878        -3602.981    -1.000
   7   3p3/2 -1/2  -2   4      -2.02781356        -1253.972    -0.289
   7   3p1/2 -1/2   1   5      -2.08837932        -6274.835     0.289
   7   3p3/2  1/2  -2   4      -2.02681266         1154.909     0.376
   7   3p1/2  1/2   1   4      -2.08938309         6374.342    -0.375
   7   3p3/2  3/2  -2   3      -2.02584288         3602.526     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.617
                                      (S)             4.642
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000859

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21317219     -2312162.045    -0.990
   8   1s1/2  1/2  -1   2    -430.21318119      2312161.141     0.990
                                                     -0.905     0.000

   8   2s1/2 -1/2  -1   7     -48.05482632      -209126.215    -0.998
   8   2s1/2  1/2  -1   3     -48.06048944       209094.504     0.998
                                                    -31.711     0.000

   8   2p3/2 -3/2  -2   9     -40.11014500       -35189.517    -0.998
   8   2p3/2 -1/2  -2   4     -40.11161464       -11660.917    -0.339
   8   2p1/2 -1/2   1   5     -40.74668708       -61948.954     0.338
   8   2p3/2  1/2  -2   3     -40.11309095        11798.390     0.326
   8   2p1/2  1/2   1   3     -40.74524368        61816.914    -0.325
   8   2p3/2  3/2  -2   3     -40.11457403        35184.164     0.998
                                                      0.081     0.000

   8   3s1/2 -1/2  -1  11      -4.48983291       -29939.323    -1.000
   8   3s1/2  1/2  -1   3      -4.50308463        29953.601     1.000
                                                     14.278    -0.000

   8   3p3/2 -3/2  -2  14      -2.38265868        -4284.619    -1.000
   8   3p3/2 -1/2  -2   4      -2.38649261        -1273.199    -0.469
   8   3p1/2 -1/2   1   5      -2.46844444        -7722.555     0.469
   8   3p3/2  1/2  -2   4      -2.39072641         1681.893     0.173
   8   3p1/2  1/2   1   4      -2.46419012         7310.634    -0.173
   8   3p3/2  3/2  -2   3      -2.39551915         4287.845     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -18.256
                                      (S)           -18.337
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001305


 *******************************************************************************
                                <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       -0.0318432525
                  INT       -0.0318432525     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001465199
                  INT       -0.0001465199     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000002190
                  INT       -0.0000002190     RAT   0.9999999998
 IT   2  charge   DNS       -0.0393207555
                  INT       -0.0393207555     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007251148
                  INT       -0.0007251148     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000703422
                  INT       -0.0000703422     RAT   1.0000000000
 IT   3  charge   DNS       -0.0198278053
                  INT       -0.0198278053     RAT   1.0000000000
 IT   3  spin     DNS       -0.0019356841
                  INT       -0.0019356841     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000060703
                  INT       -0.0000060703     RAT   1.0000000000
 IT   4  charge   DNS        0.0012804173
                  INT        0.0012804173     RAT   1.0000000000
 IT   4  spin     DNS        0.0009408786
                  INT        0.0009408786     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000184607
                  INT       -0.0000184607     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320107454
                  INT       -0.0320107454     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001346051
                  INT       -0.0001346051     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000017154
                  INT       -0.0000017154     RAT   1.0000000000
 IT   6  charge   DNS       -0.0420229015
                  INT       -0.0420229015     RAT   1.0000000000
 IT   6  spin     DNS       -0.0008086323
                  INT       -0.0008086323     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000571332
                  INT       -0.0000571332     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251823390
                  INT       -0.0251823390     RAT   1.0000000000
 IT   7  spin     DNS       -0.0018875886
                  INT       -0.0018875886     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000053072
                  INT       -0.0000053072     RAT   1.0000000000
 IT   8  charge   DNS       -0.0040692071
                  INT       -0.0040692071     RAT   1.0000000000
 IT   8  spin     DNS        0.0019218371
                  INT        0.0019218371     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000623906
                  INT       -0.0000623906     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0009179420
 <SCF>:     TOTDOSEF    33.7310655905  TOTDOSEFX   33.7310655905

 <CHRDNS>:  TOTNOS       9.0009179420  DQ           0.0009179420
 <CHRDNS>:  TOTDOS      33.7310655905  TOTDOSX     33.7310655905


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00091794 els.
 E_F CORRECTION     -0.00002721
 NEW FERMI ENERGY    0.69788273


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1950   1.0485    0.0013  -0.0006  -0.00000  0.00000    -1.62 s      0.08
  p    1.7505   1.5391   -0.0088  -0.0028   0.00055  0.00001     0.02 ns     0.00
  d    1.8093   0.3404   -0.0091   0.0005  -0.00253 -0.00005    -0.01 cor    0.08
  f    0.3862   0.0605   -0.0040   0.0002  -0.00061  0.00000   -0.00
 sum   4.1411   2.9885   -0.0206  -0.0027  -0.00260 -0.00004    -1.61 v+c   -1.53
 E_band         1.28210942 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5602   -0.0002  -0.0008   0.00000  0.00000    -3.94 s      1.66
  p    2.7355   0.6867   -0.0493  -0.0009   0.00081 -0.00002    -0.01 ns    -0.01
  d   15.2084   2.5969   -0.1647  -0.0142   0.01166 -0.00027    -0.02 cor    1.65
  f    0.4131   0.0671   -0.0042   0.0002  -0.00061  0.00000   -0.00
 sum  18.5850   3.9108   -0.2184  -0.0157   0.01186 -0.00029    -3.97 v+c   -2.32
 E_band         2.19098609 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.6020    0.0001  -0.0011   0.00000  0.00000    -5.83 s      4.57
  p    2.5955   0.7500   -0.0433  -0.0017   0.00082 -0.00001     0.01 ns    -0.02
  d   18.6388   3.5881   -0.0654  -0.0417   0.00996  0.00038     0.24 cor    4.55
  f    0.3967   0.0639   -0.0042   0.0002  -0.00059  0.00000   -0.00
 sum  21.8554   5.0040   -0.1128  -0.0445   0.01019  0.00037    -5.58 v+c   -1.03
 E_band         2.83932332 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2263   0.6330   -0.0004   0.0009  -0.00000 -0.00000     6.34 s    -15.83
  p    2.5584   0.7869   -0.0476   0.0014   0.00095 -0.00003    -0.05 ns     0.07
  d   20.0000   4.6036   -0.4041   0.1219   0.07068 -0.00145    -1.05 cor  -15.76
  f    0.3813   0.0610   -0.0035   0.0002  -0.00056  0.00000   -0.00
 sum  23.1659   6.0845   -0.4556   0.1245   0.07107 -0.00148     5.23 v+c  -10.54
 E_band         3.48391680 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2114   1.0469    0.0016  -0.0006  -0.00000  0.00000    -1.49 s      0.08
  p    1.7377   1.5400   -0.0082  -0.0027   0.00048  0.00001     0.02 ns     0.00
  d    1.8830   0.3470   -0.0134   0.0004  -0.00249 -0.00005    -0.00 cor    0.08
  f    0.3841   0.0609   -0.0047   0.0001  -0.00059  0.00000   -0.00
 sum   4.2163   2.9948   -0.0247  -0.0027  -0.00260 -0.00004    -1.48 v+c   -1.40
 E_band         1.27907417 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000  -0.0008   0.00000  0.00000    -3.79 s      1.71
  p    2.6435   0.6959   -0.0451  -0.0010   0.00074 -0.00001    -0.01 ns    -0.01
  d   14.5019   2.5953   -0.1255  -0.0142   0.00934 -0.00022    -0.01 cor    1.69
  f    0.4141   0.0674   -0.0050   0.0001  -0.00060  0.00000   -0.00
 sum  17.7950   3.9171   -0.1756  -0.0159   0.00947 -0.00023    -3.81 v+c   -2.11
 E_band         2.18376957 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0003  -0.0011  -0.00000  0.00000    -5.67 s      4.64
  p    2.5141   0.7582   -0.0396  -0.0018   0.00073 -0.00000     0.01 ns    -0.02
  d   18.4331   3.5874   -0.0396  -0.0414   0.00737  0.00039     0.25 cor    4.62
  f    0.3975   0.0643   -0.0049   0.0001  -0.00058  0.00000   -0.00
 sum  21.5777   5.0099   -0.0838  -0.0442   0.00752  0.00038    -5.42 v+c   -0.80
 E_band         2.83097522 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304   -0.0002   0.0012  -0.00000 -0.00000     7.95 s    -18.34
  p    2.4838   0.7937   -0.0445   0.0018   0.00086 -0.00003    -0.06 ns     0.08
  d   20.5757   4.6049   -0.3280   0.1489   0.07966 -0.00183    -1.31 cor  -18.26
  f    0.3819   0.0614   -0.0042   0.0002  -0.00055  0.00000   -0.00
 sum  23.6773   6.0904   -0.3768   0.1522   0.07998 -0.00186     6.58 v+c  -11.67
 E_band         3.47751661 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7311   9.0000             0.0377           -0.00080
 E_band         4.89180512 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988459432945936     
 <SCF>:   QEL    21.910826846446540     
 <SCF>:   QEL    23.004048004486211     
 <SCF>:   QEL    24.084523800229480     
 <SCF>:   QEL    12.994814031390286     
 <SCF>:   QEL    21.917050241230470     
 <SCF>:   QEL    23.009861245495550     
 <SCF>:   QEL    24.090434915732374     

          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  12.98846  -0.01154  -0.00000    1  -0.00113   0.00079
       2   721  22  21.91083  -0.08917  -0.00000    1  -0.00113   0.00079
       3   721  23  23.00405   0.00405  -0.00000    1  -0.00113   0.00079
       4   721  24  24.08452   0.08452   0.00000    1  -0.00113   0.00079
       5   721  13  12.99481  -0.00519   0.00000    2   0.00113  -0.00079
       6   721  22  21.91705  -0.08295   0.00000    2   0.00113  -0.00079
       7   721  23  23.00986   0.00986  -0.00000    2   0.00113  -0.00079
       8   721  24  24.09043   0.09043  -0.00000    2   0.00113  -0.00079

     total energy       -3090.29814211

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750629
 *******************************************************************************

     rms-error for type  1:  V =  7.6009D-04     B =  4.3624D-04
     rms-error for type  2:  V =  4.5074D-04     B =  8.1278D-04
     rms-error for type  3:  V =  2.6963D-04     B =  1.1374D-03
     rms-error for type  4:  V =  2.3734D-04     B =  5.1458D-03
     rms-error for type  5:  V =  1.4055D-03     B =  4.0796D-04
     rms-error for type  6:  V =  3.5992D-04     B =  8.8548D-04
     rms-error for type  7:  V =  5.2711D-04     B =  1.3097D-03
     rms-error for type  8:  V =  6.3249D-04     B =  4.8694D-03
     iter.  26     average:  V =  1.4055D-03     B =  5.1458D-03

     execution time for last iteration        11.099 sec


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


 *******************************************************************************
  26 ERR 0.141E-02 0.515E-02 EF  0.69788 -0.00003 D  33.731 M   0.0377  -0.0008
     ETOT      -3090.29814211    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  =  -1.648

          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    -109.396249     2     2    core     -
          Al     1  13   2  s  1/2      -6.757113     2     4    core     -
          Al     1  13   2  p  1/2      -4.000264
          Al     1  13   2  p  3/2      -3.967928     6    10    core     -

          Ti     2  22   1  s  1/2    -355.635674     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146453     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702285
          Ti     2  22   2  p  3/2     -31.279284     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381021     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696436
          Ti     2  22   3  p  3/2      -1.648267     6    18    core     -

          V      3  23   1  s  1/2    -392.043618     2     2    core     -
          V      3  23   2  s  1/2     -42.998372     2     4    core     -
          V      3  23   2  p  1/2     -36.122798
          V      3  23   2  p  3/2     -35.602499     6    10    core     -
          V      3  23   3  s  1/2      -3.943020     2    12    core     -
          V      3  23   3  p  1/2      -2.086381
          V      3  23   3  p  3/2      -2.024895     6    18    core     -

          Cr     4  24   1  s  1/2    -430.213580     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056925     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745384
          Cr     4  24   2  p  3/2     -40.111773     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494823     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464280
          Cr     4  24   3  p  3/2      -2.387537     6    18    core     -

          Al     5  13   1  s  1/2    -109.399503     2     2    core     -
          Al     5  13   2  s  1/2      -6.759535     2     4    core     -
          Al     5  13   2  p  1/2      -4.002713
          Al     5  13   2  p  3/2      -3.970373     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638886     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149985     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705781
          Ti     6  22   2  p  3/2     -31.282782     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383694     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698880
          Ti     6  22   3  p  3/2      -1.650688     6    18    core     -

          V      7  23   1  s  1/2    -392.046716     2     2    core     -
          V      7  23   2  s  1/2     -43.001594     2     4    core     -
          V      7  23   2  p  1/2     -36.126003
          V      7  23   2  p  3/2     -35.605706     6    10    core     -
          V      7  23   3  s  1/2      -3.945692     2    12    core     -
          V      7  23   3  p  1/2      -2.088897
          V      7  23   3  p  3/2      -2.027392     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215582     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058833     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747297
          Cr     8  24   2  p  3/2     -40.113686     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465922
          Cr     8  24   3  p  3/2      -2.389169     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    -109.39626238      -345273.486    -0.997
   1   1s1/2  1/2  -1   2    -109.39623632       345273.542     0.997
                                                      0.056    -0.000

   1   2s1/2 -1/2  -1  12      -6.75712833       -23342.722    -1.000
   1   2s1/2  1/2  -1   3      -6.75709669        23342.727     1.000
                                                      0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96794772        -3545.234    -1.000
   1   2p3/2 -1/2  -2   4      -3.96793464        -1182.946    -0.332
   1   2p1/2 -1/2   1   5      -4.00025728        -6006.273     0.332
   1   2p3/2  1/2  -2   3      -3.96792157         1180.549     0.334
   1   2p1/2  1/2   1   3      -4.00027033         6008.663    -0.334
   1   2p3/2  3/2  -2   3      -3.96790851         3545.241     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.060
                                      (S)             0.060
  *********************************************************


          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    -355.63567774     -1761355.765    -0.992
   2   1s1/2  1/2  -1   2    -355.63567077      1761355.802     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.14659784      -154129.800    -0.999
   2   2s1/2  1/2  -1   3     -38.14630916       154131.354     0.999
                                                      1.554    -0.000

   2   2p3/2 -3/2  -2  10     -31.27939941       -25846.367    -0.998
   2   2p3/2 -1/2  -2   3     -31.27932254        -8619.436    -0.332
   2   2p1/2 -1/2   1   5     -31.70224750       -45064.342     0.331
   2   2p3/2  1/2  -2   3     -31.27924570         8611.570     0.333
   2   2p1/2  1/2   1   3     -31.70232288        45071.942    -0.332
   2   2p3/2  3/2  -2   3     -31.27916888        25846.631     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.38145097       -21236.448    -1.000
   2   3s1/2  1/2  -1   3      -3.38059203        21236.301     1.000
                                                     -0.148     0.000

   2   3p3/2 -3/2  -2  14      -1.64869388        -2969.900    -1.000
   2   3p3/2 -1/2  -2   4      -1.64840561        -1005.136    -0.317
   2   3p1/2 -1/2   1   5      -1.69629648        -5177.922     0.317
   2   3p3/2  1/2  -2   3      -1.64812077          975.549     0.349
   2   3p1/2  1/2   1   3      -1.69658159         5207.535    -0.349
   2   3p3/2  3/2  -2   3      -1.64783924         2969.865     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.433
                                      (S)             1.444
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000713

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04362276     -2023734.612    -0.991
   3   1s1/2  1/2  -1   2    -392.04361300      2023734.776     0.991
                                                      0.164    -0.000

   3   2s1/2 -1/2  -1   7     -42.99893594      -180156.612    -0.998
   3   2s1/2  1/2  -1   3     -42.99780875       180162.809     0.998
                                                      6.198    -0.000

   3   2p3/2 -3/2  -2   9     -35.60294381       -30275.910    -0.998
   3   2p3/2 -1/2  -2   3     -35.60264722       -10106.627    -0.331
   3   2p1/2 -1/2   1   5     -36.12265322       -53000.106     0.330
   3   2p3/2  1/2  -2   3     -35.60235095        10077.734     0.334
   3   2p1/2  1/2   1   3     -36.12294334        53027.937    -0.333
   3   2p3/2  3/2  -2   3     -35.60205502        30276.958     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.94448736       -25400.322    -1.000
   3   3s1/2  1/2  -1   3      -3.94155251        25398.394     1.000
                                                     -1.928     0.000

   3   3p3/2 -3/2  -2  14      -2.02633225        -3602.203    -1.000
   3   3p3/2 -1/2  -2   4      -2.02534351        -1251.258    -0.291
   3   3p1/2 -1/2   1   5      -2.08593109        -6275.991     0.290
   3   3p3/2  1/2  -2   4      -2.02438610         1156.510     0.374
   3   3p1/2  1/2   1   4      -2.08689129         6371.172    -0.374
   3   3p3/2  3/2  -2   3      -2.02345724         3601.760     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.411
                                      (S)             4.434
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000842

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21358025     -2312163.142    -0.990
   4   1s1/2  1/2  -1   1    -430.21358034      2312162.706     0.990
                                                     -0.436     0.000

   4   2s1/2 -1/2  -1   7     -48.05551171      -209121.112    -0.998
   4   2s1/2  1/2  -1   3     -48.05833833       209105.235     0.998
                                                    -15.877     0.000

   4   2p3/2 -3/2  -2   9     -40.11066856       -35188.787    -0.998
   4   2p3/2 -1/2  -2   4     -40.11140309       -11695.050    -0.336
   4   2p1/2 -1/2   1   5     -40.74574561       -61917.435     0.335
   4   2p3/2  1/2  -2   3     -40.11213928        11763.600     0.330
   4   2p1/2  1/2   1   3     -40.74502590        61851.605    -0.329
   4   2p3/2  3/2  -2   3     -40.11287714        35186.107     0.998
                                                      0.040     0.000

   4   3s1/2 -1/2  -1  11      -4.49152709       -29942.223    -1.000
   4   3s1/2  1/2  -1   3      -4.49811981        29949.629     1.000
                                                      7.406    -0.000

   4   3p3/2 -3/2  -2  14      -2.38434272        -4285.155    -1.000
   4   3p3/2 -1/2  -2   4      -2.38635676        -1340.166    -0.404
   4   3p1/2 -1/2   1   5      -2.46546493        -7654.348     0.404
   4   3p3/2  1/2  -2   4      -2.38847954         1541.524     0.256
   4   3p1/2  1/2   1   4      -2.46333151         7451.313    -0.256
   4   3p3/2  3/2  -2   3      -2.39073079         4286.831     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -8.868
                                      (S)            -8.907
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000643

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39951534      -345273.976    -0.997
   5   1s1/2  1/2  -1   2    -109.39949132       345274.030     0.997
                                                      0.053    -0.000

   5   2s1/2 -1/2  -1  12      -6.75954932       -23344.490    -1.000
   5   2s1/2  1/2  -1   3      -6.75951989        23344.496     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97039163        -3545.658    -1.000
   5   2p3/2 -1/2  -2   4      -3.97037942        -1183.007    -0.332
   5   2p1/2 -1/2   1   5      -4.00270708        -6007.063     0.332
   5   2p3/2  1/2  -2   3      -3.97036723         1180.771     0.334
   5   2p1/2  1/2   1   3      -4.00271926         6009.293    -0.334
   5   2p3/2  3/2  -2   3      -3.97035504         3545.664     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.060
                                      (S)             0.059
  *********************************************************


          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    -355.63888903     -1761355.497    -0.992
   6   1s1/2  1/2  -1   2    -355.63888219      1761355.537     0.992
                                                      0.040    -0.000

   6   2s1/2 -1/2  -1   8     -38.15012807      -154129.604    -0.999
   6   2s1/2  1/2  -1   3     -38.14984229       154131.144     0.999
                                                      1.540    -0.000

   6   2p3/2 -3/2  -2  10     -31.28289607       -25846.279    -0.998
   6   2p3/2 -1/2  -2   3     -31.28281996        -8619.367    -0.332
   6   2p1/2 -1/2   1   5     -31.70574390       -45064.220     0.331
   6   2p3/2  1/2  -2   3     -31.28274387         8611.579     0.333
   6   2p1/2  1/2   1   3     -31.70581853        45071.745    -0.332
   6   2p3/2  3/2  -2   3     -31.28266781        25846.540     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38411942       -21241.276    -1.000
   6   3s1/2  1/2  -1   3      -3.38326808        21241.133     1.000
                                                     -0.142     0.000

   6   3p3/2 -3/2  -2  14      -1.65111198        -2971.008    -1.000
   6   3p3/2 -1/2  -2   4      -1.65082613        -1005.375    -0.317
   6   3p1/2 -1/2   1   5      -1.69874191        -5179.946     0.317
   6   3p3/2  1/2  -2   3      -1.65054365          976.037     0.349
   6   3p1/2  1/2   1   3      -1.69902463         5209.308    -0.349
   6   3p3/2  3/2  -2   3      -1.65026443         2970.976     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.427
                                      (S)             1.437
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000701

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04672028     -2023734.605    -0.991
   7   1s1/2  1/2  -1   2    -392.04671123      2023734.769     0.991
                                                      0.164    -0.000

   7   2s1/2 -1/2  -1   7     -43.00215537      -180156.557    -0.998
   7   2s1/2  1/2  -1   3     -43.00103261       180162.735     0.998
                                                      6.178    -0.000

   7   2p3/2 -3/2  -2   9     -35.60614820       -30275.875    -0.998
   7   2p3/2 -1/2  -2   3     -35.60585285       -10106.555    -0.331
   7   2p1/2 -1/2   1   5     -36.12585931       -53000.098     0.330
   7   2p3/2  1/2  -2   3     -35.60555783        10077.782     0.334
   7   2p1/2  1/2   1   3     -36.12614821        53027.812    -0.333
   7   2p3/2  3/2  -2   3     -35.60526313        30276.920     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.94715314       -25403.965    -1.000
   7   3s1/2  1/2  -1   3      -3.94423113        25402.031     1.000
                                                     -1.934     0.000

   7   3p3/2 -3/2  -2  14      -2.02882319        -3603.090    -1.000
   7   3p3/2 -1/2  -2   4      -2.02783901        -1251.309    -0.291
   7   3p1/2 -1/2   1   5      -2.08844852        -6277.742     0.291
   7   3p3/2  1/2  -2   4      -2.02688587         1156.991     0.374
   7   3p1/2  1/2   1   4      -2.08940445         6372.494    -0.373
   7   3p3/2  3/2  -2   3      -2.02596102         3602.646     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.385
                                      (S)             4.408
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000819

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21557879     -2312163.559    -0.990
   8   1s1/2  1/2  -1   2    -430.21558460      2312162.975     0.990
                                                     -0.583     0.000

   8   2s1/2 -1/2  -1   7     -48.05697912      -209123.653    -0.998
   8   2s1/2  1/2  -1   3     -48.06068759       209102.875     0.998
                                                    -20.778     0.000

   8   2p3/2 -3/2  -2   9     -40.11223573       -35189.226    -0.998
   8   2p3/2 -1/2  -2   4     -40.11319949       -11684.456    -0.337
   8   2p1/2 -1/2   1   5     -40.74777288       -61927.663     0.336
   8   2p3/2  1/2  -2   3     -40.11416612        11774.465     0.329
   8   2p1/2  1/2   1   3     -40.74682782        61841.214    -0.328
   8   2p3/2  3/2  -2   3     -40.11513564        35185.719     0.998
                                                      0.053     0.000

   8   3s1/2 -1/2  -1  11      -4.49221935       -29942.978    -1.000
   8   3s1/2  1/2  -1   3      -4.50088342        29952.490     1.000
                                                      9.511    -0.000

   8   3p3/2 -3/2  -2  14      -2.38496773        -4285.406    -1.000
   8   3p3/2 -1/2  -2   4      -2.38757093        -1317.153    -0.425
   8   3p1/2 -1/2   1   5      -2.46752727        -7678.587     0.425
   8   3p3/2  1/2  -2   4      -2.39035676         1582.526     0.231
   8   3p1/2  1/2   1   4      -2.46472776         7411.062    -0.230
   8   3p3/2  3/2  -2   3      -2.39337000         4287.558     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                    -11.798
                                      (S)           -11.850
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000841


 *******************************************************************************
                                <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       -0.0318377973
                  INT       -0.0318377973     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000867424
                  INT       -0.0000867424     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000010268
                  INT       -0.0000010268     RAT   1.0000000001
 IT   2  charge   DNS       -0.0393010974
                  INT       -0.0393010974     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005402551
                  INT       -0.0005402551     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000371569
                  INT       -0.0000371569     RAT   1.0000000000
 IT   3  charge   DNS       -0.0198098529
                  INT       -0.0198098529     RAT   1.0000000000
 IT   3  spin     DNS       -0.0014803173
                  INT       -0.0014803173     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000154392
                  INT        0.0000154392     RAT   1.0000000000
 IT   4  charge   DNS        0.0013757766
                  INT        0.0013757766     RAT   1.0000000000
 IT   4  spin     DNS        0.0004860362
                  INT        0.0004860362     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000048378
                  INT       -0.0000048378     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320050576
                  INT       -0.0320050576     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000812919
                  INT       -0.0000812919     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000019908
                  INT       -0.0000019908     RAT   1.0000000000
 IT   6  charge   DNS       -0.0420055809
                  INT       -0.0420055809     RAT   1.0000000000
 IT   6  spin     DNS       -0.0005799097
                  INT       -0.0005799097     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000269460
                  INT       -0.0000269460     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251708020
                  INT       -0.0251708020     RAT   1.0000000000
 IT   7  spin     DNS       -0.0013288330
                  INT       -0.0013288330     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000123055
                  INT        0.0000123055     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039857080
                  INT       -0.0039857080     RAT   1.0000000000
 IT   8  spin     DNS        0.0015065072
                  INT        0.0015065072     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000379122
                  INT       -0.0000379122     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0005399663
 <SCF>:     TOTDOSEF    33.7298353036  TOTDOSEFX   33.7298353036

 <CHRDNS>:  TOTNOS       9.0005399663  DQ           0.0005399663
 <CHRDNS>:  TOTDOS      33.7298353036  TOTDOSX     33.7298353036


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00053997 els.
 E_F CORRECTION     -0.00001601
 NEW FERMI ENERGY    0.69786672


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1950   1.0485    0.0010  -0.0003  -0.00000  0.00000    -0.74 s      0.06
  p    1.7504   1.5391   -0.0006  -0.0017   0.00033  0.00000     0.01 ns     0.00
  d    1.8094   0.3404   -0.0049   0.0001  -0.00151 -0.00003    -0.00 cor    0.06
  f    0.3862   0.0605   -0.0019   0.0001  -0.00039 -0.00000   -0.00
 sum   4.1410   2.9884   -0.0064  -0.0018  -0.00156 -0.00003    -0.73 v+c   -0.67
 E_band         1.28209058 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2279   0.5602    0.0003  -0.0005  -0.00000  0.00000    -2.55 s      1.44
  p    2.7360   0.6867   -0.0242  -0.0009   0.00052 -0.00001    -0.00 ns    -0.01
  d   15.2086   2.5969   -0.0961  -0.0107   0.00841 -0.00011     0.01 cor    1.43
  f    0.4131   0.0671   -0.0020   0.0001  -0.00039 -0.00000   -0.00
 sum  18.5857   3.9109   -0.1220  -0.0121   0.00854 -0.00012    -2.54 v+c   -1.11
 E_band         2.19099700 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020    0.0005  -0.0009  -0.00000  0.00000    -4.43 s      4.43
  p    2.5959   0.7500   -0.0196  -0.0017   0.00051 -0.00000     0.01 ns    -0.02
  d   18.6405   3.5880   -0.0135  -0.0363   0.00416  0.00046     0.25 cor    4.41
  f    0.3967   0.0639   -0.0020   0.0000  -0.00038 -0.00000   -0.00
 sum  21.8574   5.0040   -0.0347  -0.0388   0.00429  0.00046    -4.16 v+c    0.25
 E_band         2.83929224 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330    0.0002   0.0005  -0.00000 -0.00000     3.59 s     -8.91
  p    2.5588   0.7869   -0.0225   0.0005   0.00059 -0.00002    -0.03 ns     0.04
  d   19.9938   4.6036   -0.2111   0.0694   0.04175 -0.00081    -0.60 cor   -8.87
  f    0.3813   0.0610   -0.0016   0.0001  -0.00036  0.00000   -0.00
 sum  23.1600   6.0845   -0.2350   0.0705   0.04198 -0.00083     2.97 v+c   -5.90
 E_band         3.48411655 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0013  -0.0002  -0.00000  0.00000    -0.55 s      0.06
  p    1.7377   1.5400   -0.0003  -0.0016   0.00027  0.00001     0.01 ns     0.00
  d    1.8832   0.3470   -0.0081  -0.0000  -0.00134 -0.00003    -0.00 cor    0.06
  f    0.3841   0.0609   -0.0025   0.0000  -0.00034 -0.00000   -0.00
 sum   4.2163   2.9948   -0.0096  -0.0018  -0.00142 -0.00003    -0.54 v+c   -0.48
 E_band         1.27906648 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0006  -0.0005  -0.00000  0.00000    -2.39 s      1.44
  p    2.6440   0.6959   -0.0208  -0.0010   0.00044 -0.00000     0.00 ns    -0.01
  d   14.5011   2.5953   -0.0472  -0.0104   0.00578 -0.00007     0.02 cor    1.43
  f    0.4141   0.0674   -0.0026  -0.0000  -0.00035 -0.00000   -0.00
 sum  17.7946   3.9171   -0.0700  -0.0119   0.00587 -0.00007    -2.37 v+c   -0.95
 E_band         2.18377581 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0008  -0.0008  -0.00000  0.00000    -4.22 s      4.41
  p    2.5145   0.7582   -0.0168  -0.0017   0.00042  0.00000     0.02 ns    -0.02
  d   18.4341   3.5874    0.0207  -0.0348   0.00197  0.00045     0.24 cor    4.39
  f    0.3975   0.0643   -0.0026  -0.0000  -0.00034 -0.00000   -0.00
 sum  21.5791   5.0098    0.0022  -0.0374   0.00205  0.00045    -3.96 v+c    0.43
 E_band         2.83093473 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0004   0.0009  -0.00000 -0.00000     5.49 s    -11.85
  p    2.4841   0.7937   -0.0203   0.0009   0.00051 -0.00002    -0.03 ns     0.05
  d   20.5729   4.6050   -0.1845   0.0995   0.05247 -0.00119    -0.86 cor  -11.80
  f    0.3818   0.0614   -0.0022   0.0000  -0.00032 -0.00000   -0.00
 sum  23.6747   6.0904   -0.2066   0.1013   0.05266 -0.00121     4.60 v+c   -7.20
 E_band         3.47776794 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7298   9.0000             0.0169           -0.00034
 E_band         4.89189708 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988429603609639     
 <SCF>:   QEL    21.910899586000735     
 <SCF>:   QEL    23.004033017136383     
 <SCF>:   QEL    24.084465978980372     
 <SCF>:   QEL    12.994821713093273     
 <SCF>:   QEL    21.917114710138925     
 <SCF>:   QEL    23.009832876620315     
 <SCF>:   QEL    24.090426326120458     

          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  12.98843  -0.01157  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91090  -0.08910   0.00000    1  -0.00114   0.00080
       3   721  23  23.00403   0.00403   0.00000    1  -0.00114   0.00080
       4   721  24  24.08447   0.08447  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91711  -0.08289  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09043   0.09043  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29816469

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750634
 *******************************************************************************

     rms-error for type  1:  V =  1.1656D-03     B =  4.7505D-04
     rms-error for type  2:  V =  1.8979D-03     B =  1.3611D-03
     rms-error for type  3:  V =  4.7154D-04     B =  2.0962D-03
     rms-error for type  4:  V =  1.4528D-03     B =  2.4351D-03
     rms-error for type  5:  V =  1.6862D-03     B =  4.3222D-04
     rms-error for type  6:  V =  1.4376D-03     B =  1.3961D-03
     rms-error for type  7:  V =  4.0765D-04     B =  2.3013D-03
     rms-error for type  8:  V =  5.2236D-04     B =  2.3632D-03
     iter.  27     average:  V =  1.8979D-03     B =  2.4351D-03

     execution time for last iteration        11.101 sec


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


 *******************************************************************************
  27 ERR 0.190E-02 0.244E-02 EF  0.69787 -0.00002 D  33.730 M   0.0169  -0.0003
     ETOT      -3090.29816469    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  =  -1.648

          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    -109.396339     2     2    core     -
          Al     1  13   2  s  1/2      -6.757014     2     4    core     -
          Al     1  13   2  p  1/2      -4.000177
          Al     1  13   2  p  3/2      -3.967841     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636282     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146754     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702623
          Ti     2  22   2  p  3/2     -31.279620     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381056     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696466
          Ti     2  22   3  p  3/2      -1.648295     6    18    core     -

          V      3  23   1  s  1/2    -392.044283     2     2    core     -
          V      3  23   2  s  1/2     -42.998728     2     4    core     -
          V      3  23   2  p  1/2     -36.123194
          V      3  23   2  p  3/2     -35.602893     6    10    core     -
          V      3  23   3  s  1/2      -3.943060     2    12    core     -
          V      3  23   3  p  1/2      -2.086416
          V      3  23   3  p  3/2      -2.024927     6    18    core     -

          Cr     4  24   1  s  1/2    -430.214577     2     2    core     -
          Cr     4  24   2  s  1/2     -48.057448     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745972
          Cr     4  24   2  p  3/2     -40.112355     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494856     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464309
          Cr     4  24   3  p  3/2      -2.387564     6    18    core     -

          Al     5  13   1  s  1/2    -109.399643     2     2    core     -
          Al     5  13   2  s  1/2      -6.759483     2     4    core     -
          Al     5  13   2  p  1/2      -4.002674
          Al     5  13   2  p  3/2      -3.970334     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639480     2     2    core     -
          Ti     6  22   2  s  1/2     -38.150280     2     4    core     -
          Ti     6  22   2  p  1/2     -31.706113
          Ti     6  22   2  p  3/2     -31.283111     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383733     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698914
          Ti     6  22   3  p  3/2      -1.650722     6    18    core     -

          V      7  23   1  s  1/2    -392.047365     2     2    core     -
          V      7  23   2  s  1/2     -43.001941     2     4    core     -
          V      7  23   2  p  1/2     -36.126390
          V      7  23   2  p  3/2     -35.606089     6    10    core     -
          V      7  23   3  s  1/2      -3.945734     2    12    core     -
          V      7  23   3  p  1/2      -2.088933
          V      7  23   3  p  3/2      -2.027427     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216579     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059359     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747887
          Cr     8  24   2  p  3/2     -40.114270     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496588     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465955
          Cr     8  24   3  p  3/2      -2.389199     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    -109.39634571      -345273.659    -0.997
   1   1s1/2  1/2  -1   2    -109.39633184       345273.697     0.997
                                                      0.037    -0.000

   1   2s1/2 -1/2  -1  12      -6.75702224       -23342.789    -1.000
   1   2s1/2  1/2  -1   3      -6.75700484        23342.796     1.000
                                                      0.007    -0.000

   1   2p3/2 -3/2  -2  18      -3.96785174        -3545.258    -1.000
   1   2p3/2 -1/2  -2   3      -3.96784439        -1182.428    -0.333
   1   2p1/2 -1/2   1   5      -4.00017299        -6006.838     0.332
   1   2p3/2  1/2  -2   3      -3.96783704         1181.081     0.334
   1   2p1/2  1/2   1   3      -4.00018032         6008.180    -0.334
   1   2p3/2  3/2  -2   3      -3.96782970         3545.263     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.045
                                      (S)             0.045
  *********************************************************


          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    -355.63628518     -1761356.140    -0.992
   2   1s1/2  1/2  -1   2    -355.63627886      1761356.188     0.992
                                                      0.048    -0.000

   2   2s1/2 -1/2  -1   8     -38.14687949      -154130.537    -0.999
   2   2s1/2  1/2  -1   3     -38.14662760       154131.895     0.999
                                                      1.358    -0.000

   2   2p3/2 -3/2  -2  10     -31.27972060       -25846.527    -0.998
   2   2p3/2 -1/2  -2   3     -31.27965338        -8618.989    -0.332
   2   2p1/2 -1/2   1   5     -31.70259047       -45065.066     0.332
   2   2p3/2  1/2  -2   3     -31.27958618         8612.110     0.333
   2   2p1/2  1/2   1   3     -31.70265640        45071.713    -0.332
   2   2p3/2  3/2  -2   3     -31.27951899        25846.756     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.38143246       -21236.752    -1.000
   2   3s1/2  1/2  -1   3      -3.38067963        21236.626     1.000
                                                     -0.126     0.000

   2   3p3/2 -3/2  -2  14      -1.64867041        -2969.957    -1.000
   2   3p3/2 -1/2  -2   4      -1.64841785        -1003.254    -0.319
   2   3p1/2 -1/2   1   5      -1.69634315        -5179.934     0.319
   2   3p3/2  1/2  -2   3      -1.64816792          977.296     0.347
   2   3p1/2  1/2   1   3      -1.69659329         5205.912    -0.347
   2   3p3/2  3/2  -2   3      -1.64792055         2969.930     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.270
                                      (S)             1.280
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000647

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04428658     -2023735.003    -0.991
   3   1s1/2  1/2  -1   2    -392.04427973      2023735.167     0.991
                                                      0.164    -0.000

   3   2s1/2 -1/2  -1   7     -42.99927115      -180157.426    -0.998
   3   2s1/2  1/2  -1   3     -42.99818508       180163.417     0.998
                                                      5.991    -0.000

   3   2p3/2 -3/2  -2   9     -35.60332055       -30276.083    -0.998
   3   2p3/2 -1/2  -2   3     -35.60303502       -10106.138    -0.331
   3   2p1/2 -1/2   1   5     -36.12305487       -53000.898     0.330
   3   2p3/2  1/2  -2   3     -35.60274980        10078.322     0.334
   3   2p1/2  1/2   1   3     -36.12333415        53027.688    -0.333
   3   2p3/2  3/2  -2   3     -35.60246488        30277.096     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.94447422       -25400.758    -1.000
   3   3s1/2  1/2  -1   3      -3.94164565        25398.868     1.000
                                                     -1.889     0.000

   3   3p3/2 -3/2  -2  14      -2.02631240        -3602.287    -1.000
   3   3p3/2 -1/2  -2   4      -2.02536087        -1249.323    -0.292
   3   3p1/2 -1/2   1   5      -2.08598070        -6278.116     0.292
   3   3p3/2  1/2  -2   4      -2.02443838         1158.043     0.372
   3   3p1/2  1/2   1   4      -2.08690591         6369.821    -0.372
   3   3p3/2  3/2  -2   3      -2.02354244         3601.854     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.243
                                      (S)             4.266
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000811

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21457802     -2312163.664    -0.990
   4   1s1/2  1/2  -1   2    -430.21457643      2312163.427     0.990
                                                     -0.236     0.000

   4   2s1/2 -1/2  -1   7     -48.05664790      -209118.851    -0.998
   4   2s1/2  1/2  -1   3     -48.05824798       209109.841     0.998
                                                     -9.009     0.000

   4   2p3/2 -3/2  -2   9     -40.11173072       -35188.459    -0.998
   4   2p3/2 -1/2  -2   3     -40.11214662       -11709.902    -0.334
   4   2p1/2 -1/2   1   5     -40.74617568       -61903.693     0.333
   4   2p3/2  1/2  -2   3     -40.11256304        11748.677     0.331
   4   2p1/2  1/2   1   3     -40.74576861        61866.461    -0.330
   4   2p3/2  3/2  -2   3     -40.11298001        35186.938     0.998
                                                      0.023     0.000

   4   3s1/2 -1/2  -1  11      -4.49299772       -29944.371    -1.000
   4   3s1/2  1/2  -1   3      -4.49671372        29948.744     1.000
                                                      4.373    -0.000

   4   3p3/2 -3/2  -2  14      -2.38576661        -4285.615    -1.000
   4   3p3/2 -1/2  -2   4      -2.38692760        -1376.035    -0.374
   4   3p1/2 -1/2   1   5      -2.46494776        -7618.387     0.374
   4   3p3/2  1/2  -2   4      -2.38812439         1489.103     0.291
   4   3p1/2  1/2   1   4      -2.46374468         7504.325    -0.290
   4   3p3/2  3/2  -2   3      -2.38936052         4286.608     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -4.851
                                      (S)            -4.873
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000340

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39964851      -345274.150    -0.997
   5   1s1/2  1/2  -1   2    -109.39963696       345274.186     0.997
                                                      0.036    -0.000

   5   2s1/2 -1/2  -1  12      -6.75949094       -23344.563    -1.000
   5   2s1/2  1/2  -1   3      -6.75947598        23344.573     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97034335        -3545.683    -1.000
   5   2p3/2 -1/2  -2   3      -3.97033696        -1182.481    -0.333
   5   2p1/2 -1/2   1   5      -4.00267068        -6007.639     0.332
   5   2p3/2  1/2  -2   3      -3.97033057         1181.310     0.334
   5   2p1/2  1/2   1   3      -4.00267706         6008.805    -0.334
   5   2p3/2  3/2  -2   3      -3.97032418         3545.688     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    -355.63948313     -1761355.865    -0.992
   6   1s1/2  1/2  -1   2    -355.63947701      1761355.913     0.992
                                                      0.048    -0.000

   6   2s1/2 -1/2  -1   8     -38.15040086      -154130.341    -0.999
   6   2s1/2  1/2  -1   3     -38.15015853       154131.649     0.999
                                                      1.308    -0.000

   6   2p3/2 -3/2  -2  10     -31.28320811       -25846.437    -0.998
   6   2p3/2 -1/2  -2   3     -31.28314341        -8618.829    -0.332
   6   2p1/2 -1/2   1   5     -31.70608116       -45065.025     0.332
   6   2p3/2  1/2  -2   3     -31.28307873         8612.208     0.333
   6   2p1/2  1/2   1   3     -31.70614461        45071.422    -0.332
   6   2p3/2  3/2  -2   3     -31.28301408        25846.658     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38409550       -21241.563    -1.000
   6   3s1/2  1/2  -1   3      -3.38336971        21241.449     1.000
                                                     -0.114     0.000

   6   3p3/2 -3/2  -2  14      -1.65108337        -2971.063    -1.000
   6   3p3/2 -1/2  -2   4      -1.65083974        -1003.147    -0.320
   6   3p1/2 -1/2   1   5      -1.69879606        -5182.300     0.320
   6   3p3/2  1/2  -2   3      -1.65059856          978.101     0.346
   6   3p1/2  1/2   1   3      -1.69903742         5207.363    -0.346
   6   3p3/2  3/2  -2   3      -1.65035976         2971.040     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.233
                                      (S)             1.242
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000624

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04736768     -2023734.990    -0.991
   7   1s1/2  1/2  -1   2    -392.04736170      2023735.150     0.991
                                                      0.160    -0.000

   7   2s1/2 -1/2  -1   7     -43.00247346      -180157.396    -0.998
   7   2s1/2  1/2  -1   3     -43.00140804       180163.280     0.998
                                                      5.884    -0.000

   7   2p3/2 -3/2  -2   9     -35.60650857       -30276.051    -0.998
   7   2p3/2 -1/2  -2   3     -35.60622856       -10105.854    -0.331
   7   2p1/2 -1/2   1   5     -36.12625299       -53001.085     0.330
   7   2p3/2  1/2  -2   3     -35.60594885        10078.576     0.334
   7   2p1/2  1/2   1   3     -36.12652688        53027.356    -0.333
   7   2p3/2  3/2  -2   3     -35.60566943        30277.046     0.998
                                                     -0.013    -0.000

   7   3s1/2 -1/2  -1  10      -3.94712111       -25404.369    -1.000
   7   3s1/2  1/2  -1   3      -3.94434738        25402.500     1.000
                                                     -1.868     0.000

   7   3p3/2 -3/2  -2  14      -2.02878519        -3603.167    -1.000
   7   3p3/2 -1/2  -2   4      -2.02785273        -1248.609    -0.293
   7   3p1/2 -1/2   1   5      -2.08850650        -6280.628     0.293
   7   3p3/2  1/2  -2   4      -2.02694817         1159.113     0.372
   7   3p1/2  1/2   1   4      -2.08941375         6370.543    -0.371
   7   3p3/2  3/2  -2   3      -2.02606914         3602.740     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.154
                                      (S)             4.176
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000778

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21657654     -2312164.083    -0.990
   8   1s1/2  1/2  -1   2    -430.21658095      2312163.687     0.990
                                                     -0.396     0.000

   8   2s1/2 -1/2  -1   7     -48.05807924      -209121.602    -0.998
   8   2s1/2  1/2  -1   3     -48.06063859       209107.259     0.998
                                                    -14.344     0.000

   8   2p3/2 -3/2  -2   9     -40.11326991       -35188.933    -0.998
   8   2p3/2 -1/2  -2   3     -40.11393561       -11698.328    -0.335
   8   2p1/2 -1/2   1   5     -40.74821475       -61914.860     0.334
   8   2p3/2  1/2  -2   3     -40.11460267        11760.442     0.330
   8   2p1/2  1/2   1   3     -40.74756257        61855.204    -0.329
   8   2p3/2  3/2  -2   3     -40.11527111        35186.512     0.998
                                                      0.037     0.000

   8   3s1/2 -1/2  -1  11      -4.49360293       -29945.035    -1.000
   8   3s1/2  1/2  -1   3      -4.49957227        29951.708     1.000
                                                      6.673    -0.000

   8   3p3/2 -3/2  -2  14      -2.38630695        -4285.846    -1.000
   8   3p3/2 -1/2  -2   4      -2.38814039        -1347.741    -0.398
   8   3p1/2 -1/2   1   5      -2.46701893        -7647.933     0.398
   8   3p3/2  1/2  -2   4      -2.39006374         1529.981     0.264
   8   3p1/2  1/2   1   4      -2.46508598         7464.180    -0.263
   8   3p3/2  3/2  -2   3      -2.39209168         4287.358     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -8.031
                                      (S)            -8.067
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000566


 *******************************************************************************
                                <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       -0.0318355175
                  INT       -0.0318355175     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000519280
                  INT       -0.0000519280     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000014469
                  INT       -0.0000014469     RAT   1.0000000000
 IT   2  charge   DNS       -0.0392966934
                  INT       -0.0392966934     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004241035
                  INT       -0.0004241035     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000181026
                  INT       -0.0000181026     RAT   1.0000000000
 IT   3  charge   DNS       -0.0198050108
                  INT       -0.0198050108     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012002572
                  INT       -0.0012002572     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000272111
                  INT        0.0000272111     RAT   1.0000000000
 IT   4  charge   DNS        0.0014063717
                  INT        0.0014063717     RAT   1.0000000000
 IT   4  spin     DNS        0.0002156953
                  INT        0.0002156953     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000028536
                  INT        0.0000028536     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320028109
                  INT       -0.0320028109     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000500943
                  INT       -0.0000500943     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000020980
                  INT       -0.0000020980     RAT   1.0000000000
 IT   6  charge   DNS       -0.0420037477
                  INT       -0.0420037477     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004399136
                  INT       -0.0004399136     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000095922
                  INT       -0.0000095922     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251704138
                  INT       -0.0251704138     RAT   1.0000000000
 IT   7  spin     DNS       -0.0009886256
                  INT       -0.0009886256     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000217369
                  INT        0.0000217369     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039571869
                  INT       -0.0039571869     RAT   1.0000000000
 IT   8  spin     DNS        0.0012569052
                  INT        0.0012569052     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000237801
                  INT       -0.0000237801     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0002843372
 <SCF>:     TOTDOSEF    33.7313731489  TOTDOSEFX   33.7313731489

 <CHRDNS>:  TOTNOS       9.0002843372  DQ           0.0002843372
 <CHRDNS>:  TOTDOS      33.7313731489  TOTDOSX     33.7313731489


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00028434 els.
 E_F CORRECTION     -0.00000843
 NEW FERMI ENERGY    0.69785829


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484    0.0008  -0.0001  -0.00000  0.00000    -0.24 s      0.04
  p    1.7505   1.5391    0.0038  -0.0010   0.00020  0.00000     0.01 ns     0.00
  d    1.8094   0.3404   -0.0024  -0.0001  -0.00091 -0.00002     0.00 cor    0.04
  f    0.3862   0.0605   -0.0007   0.0000  -0.00025 -0.00000   -0.00
 sum   4.1411   2.9884    0.0016  -0.0012  -0.00095 -0.00002    -0.24 v+c   -0.19
 E_band         1.28206353 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2279   0.5602    0.0006  -0.0004  -0.00000  0.00000    -1.72 s      1.28
  p    2.7363   0.6867   -0.0099  -0.0010   0.00034 -0.00000     0.00 ns    -0.01
  d   15.2096   2.5969   -0.0569  -0.0085   0.00646 -0.00002     0.02 cor    1.27
  f    0.4131   0.0671   -0.0007  -0.0000  -0.00026 -0.00000   -0.00
 sum  18.5871   3.9109   -0.0670  -0.0098   0.00655 -0.00003    -1.70 v+c   -0.43
 E_band         2.19099518 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020    0.0007  -0.0007  -0.00000  0.00000    -3.56 s      4.27
  p    2.5963   0.7500   -0.0062  -0.0016   0.00032  0.00000     0.02 ns    -0.02
  d   18.6425   3.5880    0.0144  -0.0326   0.00086  0.00050     0.25 cor    4.24
  f    0.3967   0.0639   -0.0008  -0.0000  -0.00025 -0.00000   -0.00
 sum  21.8598   5.0040    0.0081  -0.0349   0.00093  0.00050    -3.30 v+c    0.95
 E_band         2.83925969 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330    0.0005   0.0003  -0.00000 -0.00000     1.99 s     -4.87
  p    2.5590   0.7869   -0.0082  -0.0001   0.00037 -0.00001    -0.01 ns     0.02
  d   19.9913   4.6036   -0.0997   0.0386   0.02467 -0.00044    -0.33 cor   -4.85
  f    0.3813   0.0610   -0.0005   0.0000  -0.00024 -0.00000   -0.00
 sum  23.1577   6.0845   -0.1079   0.0389   0.02480 -0.00045     1.66 v+c   -3.19
 E_band         3.48417458 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0011  -0.0000  -0.00000  0.00000    -0.01 s      0.04
  p    1.7377   1.5400    0.0040  -0.0009   0.00014  0.00001     0.01 ns     0.00
  d    1.8834   0.3470   -0.0050  -0.0003  -0.00068 -0.00002     0.00 cor    0.04
  f    0.3841   0.0609   -0.0012  -0.0001  -0.00020 -0.00000    0.00
 sum   4.2165   2.9949   -0.0011  -0.0013  -0.00073 -0.00002    -0.00 v+c    0.04
 E_band         1.27906877 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0009  -0.0003  -0.00000  0.00000    -1.56 s      1.24
  p    2.6443   0.6959   -0.0070  -0.0010   0.00027  0.00000     0.01 ns    -0.01
  d   14.5018   2.5954   -0.0023  -0.0079   0.00366  0.00002     0.03 cor    1.23
  f    0.4141   0.0674   -0.0012  -0.0001  -0.00021 -0.00000    0.00
 sum  17.7957   3.9171   -0.0096  -0.0094   0.00372  0.00002    -1.52 v+c   -0.29
 E_band         2.18378578 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.5999    0.0010  -0.0006  -0.00000  0.00000    -3.32 s      4.18
  p    2.5149   0.7582   -0.0038  -0.0016   0.00024  0.00001     0.02 ns    -0.02
  d   18.4364   3.5874    0.0542  -0.0304  -0.00109  0.00048     0.24 cor    4.15
  f    0.3975   0.0643   -0.0013  -0.0001  -0.00020 -0.00000    0.00
 sum  21.5817   5.0098    0.0501  -0.0327  -0.00105  0.00048    -3.06 v+c    1.09
 E_band         2.83091051 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0007   0.0006  -0.00000 -0.00000     4.06 s     -8.07
  p    2.4843   0.7937   -0.0066   0.0004   0.00030 -0.00001    -0.02 ns     0.04
  d   20.5735   4.6050   -0.1018   0.0704   0.03637 -0.00081    -0.60 cor   -8.03
  f    0.3818   0.0614   -0.0010  -0.0000  -0.00019 -0.00000    0.00
 sum  23.6756   6.0904   -0.1086   0.0714   0.03649 -0.00082     3.44 v+c   -4.59
 E_band         3.47784781 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7314   9.0000             0.0052           -0.00008
 E_band         4.89191273 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988375958966799     
 <SCF>:   QEL    21.910913982096936     
 <SCF>:   QEL    23.003988530036537     
 <SCF>:   QEL    24.084492264502817     
 <SCF>:   QEL    12.994880861646946     
 <SCF>:   QEL    21.917148334916543     
 <SCF>:   QEL    23.009800165612532     
 <SCF>:   QEL    24.090432816273438     

          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  12.98838  -0.01162   0.00000    1  -0.00116   0.00081
       2   721  22  21.91091  -0.08909   0.00000    1  -0.00116   0.00081
       3   721  23  23.00399   0.00399   0.00000    1  -0.00116   0.00081
       4   721  24  24.08449   0.08449   0.00000    1  -0.00116   0.00081
       5   721  13  12.99488  -0.00512   0.00000    2   0.00116  -0.00081
       6   721  22  21.91715  -0.08285  -0.00000    2   0.00116  -0.00081
       7   721  23  23.00980   0.00980  -0.00000    2   0.00116  -0.00081
       8   721  24  24.09043   0.09043  -0.00000    2   0.00116  -0.00081

     total energy       -3090.29817233

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750634
 *******************************************************************************

     rms-error for type  1:  V =  1.3229D-03     B =  5.1277D-04
     rms-error for type  2:  V =  2.1195D-03     B =  1.6450D-03
     rms-error for type  3:  V =  7.7526D-04     B =  2.5899D-03
     rms-error for type  4:  V =  1.0745D-03     B =  1.1823D-03
     rms-error for type  5:  V =  1.2684D-03     B =  4.7599D-04
     rms-error for type  6:  V =  1.5600D-03     B =  1.6540D-03
     rms-error for type  7:  V =  8.5634D-04     B =  2.8088D-03
     rms-error for type  8:  V =  7.4862D-04     B =  1.1950D-03
     iter.  28     average:  V =  2.1195D-03     B =  2.8088D-03

     execution time for last iteration        11.103 sec


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


 *******************************************************************************
  28 ERR 0.212E-02 0.281E-02 EF  0.69786 -0.00001 D  33.731 M   0.0052  -0.0001
     ETOT      -3090.29817233    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  =  -1.648

          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    -109.396294     2     2    core     -
          Al     1  13   2  s  1/2      -6.757002     2     4    core     -
          Al     1  13   2  p  1/2      -4.000165
          Al     1  13   2  p  3/2      -3.967829     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636154     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146721     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702580
          Ti     2  22   2  p  3/2     -31.279577     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381059     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696467
          Ti     2  22   3  p  3/2      -1.648297     6    18    core     -

          V      3  23   1  s  1/2    -392.044051     2     2    core     -
          V      3  23   2  s  1/2     -42.998624     2     4    core     -
          V      3  23   2  p  1/2     -36.123074
          V      3  23   2  p  3/2     -35.602774     6    10    core     -
          V      3  23   3  s  1/2      -3.943050     2    12    core     -
          V      3  23   3  p  1/2      -2.086406
          V      3  23   3  p  3/2      -2.024918     6    18    core     -

          Cr     4  24   1  s  1/2    -430.214103     2     2    core     -
          Cr     4  24   2  s  1/2     -48.057219     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745710
          Cr     4  24   2  p  3/2     -40.112096     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494834     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464289
          Cr     4  24   3  p  3/2      -2.387545     6    18    core     -

          Al     5  13   1  s  1/2    -109.399603     2     2    core     -
          Al     5  13   2  s  1/2      -6.759475     2     4    core     -
          Al     5  13   2  p  1/2      -4.002665
          Al     5  13   2  p  3/2      -3.970325     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639359     2     2    core     -
          Ti     6  22   2  s  1/2     -38.150250     2     4    core     -
          Ti     6  22   2  p  1/2     -31.706073
          Ti     6  22   2  p  3/2     -31.283072     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383736     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698916
          Ti     6  22   3  p  3/2      -1.650723     6    18    core     -

          V      7  23   1  s  1/2    -392.047146     2     2    core     -
          V      7  23   2  s  1/2     -43.001844     2     4    core     -
          V      7  23   2  p  1/2     -36.126278
          V      7  23   2  p  3/2     -35.605978     6    10    core     -
          V      7  23   3  s  1/2      -3.945725     2    12    core     -
          V      7  23   3  p  1/2      -2.088924
          V      7  23   3  p  3/2      -2.027419     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216122     2     2    core     -
          Cr     8  24   2  s  1/2     -48.059140     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747638
          Cr     8  24   2  p  3/2     -40.114023     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496566     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465936
          Cr     8  24   3  p  3/2      -2.389181     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    -109.39630092      -345273.603    -0.997
   1   1s1/2  1/2  -1   2    -109.39628660       345273.641     0.997
                                                      0.038    -0.000

   1   2s1/2 -1/2  -1  12      -6.75701080       -23342.782    -1.000
   1   2s1/2  1/2  -1   3      -6.75699289        23342.789     1.000
                                                      0.007    -0.000

   1   2p3/2 -3/2  -2  18      -3.96784001        -3545.255    -1.000
   1   2p3/2 -1/2  -2   3      -3.96783246        -1182.445    -0.333
   1   2p1/2 -1/2   1   5      -4.00016083        -6006.814     0.332
   1   2p3/2  1/2  -2   3      -3.96782492         1181.062     0.334
   1   2p1/2  1/2   1   3      -4.00016836         6008.192    -0.334
   1   2p3/2  3/2  -2   3      -3.96781738         3545.260     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.045
                                      (S)             0.045
  *********************************************************


          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    -355.63615673     -1761356.003    -0.992
   2   1s1/2  1/2  -1   2    -355.63615043      1761356.049     0.992
                                                      0.046    -0.000

   2   2s1/2 -1/2  -1   8     -38.14684501      -154130.375    -0.999
   2   2s1/2  1/2  -1   3     -38.14659614       154131.716     0.999
                                                      1.341    -0.000

   2   2p3/2 -3/2  -2  10     -31.27967631       -25846.488    -0.998
   2   2p3/2 -1/2  -2   3     -31.27960989        -8618.935    -0.332
   2   2p1/2 -1/2   1   5     -31.70254705       -45065.037     0.332
   2   2p3/2  1/2  -2   3     -31.27954350         8612.138     0.333
   2   2p1/2  1/2   1   3     -31.70261218        45071.604    -0.332
   2   2p3/2  3/2  -2   3     -31.27947712        25846.715     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.38143089       -21236.783    -1.000
   2   3s1/2  1/2  -1   3      -3.38068736        21236.658     1.000
                                                     -0.124     0.000

   2   3p3/2 -3/2  -2  14      -1.64866701        -2969.964    -1.000
   2   3p3/2 -1/2  -2   4      -1.64841761        -1003.088    -0.319
   2   3p1/2 -1/2   1   5      -1.69634599        -5180.114     0.319
   2   3p3/2  1/2  -2   3      -1.64817078          977.452     0.347
   2   3p1/2  1/2   1   3      -1.69659303         5205.770    -0.347
   2   3p3/2  3/2  -2   3      -1.64792644         2969.937     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.254
                                      (S)             1.263
  *********************************************************


          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    -392.04405475     -2023734.823    -0.991
   3   1s1/2  1/2  -1   2    -392.04404781      2023734.984     0.991
                                                      0.161    -0.000

   3   2s1/2 -1/2  -1   7     -42.99915999      -180157.195    -0.998
   3   2s1/2  1/2  -1   3     -42.99808763       180163.110     0.998
                                                      5.914    -0.000

   3   2p3/2 -3/2  -2   9     -35.60319627       -30276.030    -0.998
   3   2p3/2 -1/2  -2   3     -35.60291434       -10105.942    -0.331
   3   2p1/2 -1/2   1   5     -36.12293656       -53000.962     0.330
   3   2p3/2  1/2  -2   3     -35.60263270        10078.476     0.334
   3   2p1/2  1/2   1   3     -36.12321234        53027.416    -0.333
   3   2p3/2  3/2  -2   3     -35.60235136        30277.029     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.94444603       -25400.654    -1.000
   3   3s1/2  1/2  -1   3      -3.94165334        25398.790     1.000
                                                     -1.864     0.000

   3   3p3/2 -3/2  -2  14      -2.02628565        -3602.267    -1.000
   3   3p3/2 -1/2  -2   4      -2.02534653        -1248.663    -0.293
   3   3p1/2 -1/2   1   5      -2.08597631        -6278.742     0.293
   3   3p3/2  1/2  -2   4      -2.02443571         1158.540     0.372
   3   3p1/2  1/2   1   4      -2.08688983         6369.283    -0.372
   3   3p3/2  3/2  -2   3      -2.02355077         3601.839     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.190
                                      (S)             4.212
  *********************************************************


          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    -430.21410417     -2312163.331    -0.990
   4   1s1/2  1/2  -1   2    -430.21410279      2312163.085     0.990
                                                     -0.246     0.000

   4   2s1/2 -1/2  -1   7     -48.05639182      -209118.433    -0.998
   4   2s1/2  1/2  -1   3     -48.05804520       209109.128     0.998
                                                     -9.305     0.000

   4   2p3/2 -3/2  -2   9     -40.11145077       -35188.360    -0.998
   4   2p3/2 -1/2  -2   3     -40.11188055       -11709.216    -0.334
   4   2p1/2 -1/2   1   5     -40.74592098       -61904.096     0.333
   4   2p3/2  1/2  -2   3     -40.11231091        11749.288     0.331
   4   2p1/2  1/2   1   3     -40.74550029        61865.618    -0.330
   4   2p3/2  3/2  -2   3     -40.11274184        35186.790     0.998
                                                      0.024     0.000

   4   3s1/2 -1/2  -1  11      -4.49291248       -29944.052    -1.000
   4   3s1/2  1/2  -1   3      -4.49675468        29948.538     1.000
                                                      4.486    -0.000

   4   3p3/2 -3/2  -2  14      -2.38568617        -4285.550    -1.000
   4   3p3/2 -1/2  -2   4      -2.38688568        -1374.345    -0.375
   4   3p1/2 -1/2   1   5      -2.46495112        -7619.979     0.375
   4   3p3/2  1/2  -2   4      -2.38812342         1491.296     0.289
   4   3p1/2  1/2   1   4      -2.46370692         7502.008    -0.289
   4   3p3/2  3/2  -2   3      -2.38940330         4286.568     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -5.042
                                      (S)            -5.065
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000355

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39960854      -345274.095    -0.997
   5   1s1/2  1/2  -1   2    -109.39959653       345274.131     0.997
                                                      0.036    -0.000

   5   2s1/2 -1/2  -1  12      -6.75948286       -23344.558    -1.000
   5   2s1/2  1/2  -1   3      -6.75946737        23344.567     1.000
                                                      0.009    -0.000

   5   2p3/2 -3/2  -2  18      -3.97033508        -3545.680    -1.000
   5   2p3/2 -1/2  -2   3      -3.97032849        -1182.499    -0.333
   5   2p1/2 -1/2   1   5      -4.00266198        -6007.615     0.332
   5   2p3/2  1/2  -2   3      -3.97032190         1181.291     0.334
   5   2p1/2  1/2   1   3      -4.00266856         6008.818    -0.334
   5   2p3/2  3/2  -2   3      -3.97031532         3545.685     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    -355.63936203     -1761355.732    -0.992
   6   1s1/2  1/2  -1   2    -355.63935590      1761355.779     0.992
                                                      0.047    -0.000

   6   2s1/2 -1/2  -1   8     -38.15037003      -154130.187    -0.999
   6   2s1/2  1/2  -1   3     -38.15013059       154131.478     0.999
                                                      1.292    -0.000

   6   2p3/2 -3/2  -2  10     -31.28316790       -25846.401    -0.998
   6   2p3/2 -1/2  -2   3     -31.28310397        -8618.777    -0.332
   6   2p1/2 -1/2   1   5     -31.70604178       -45064.997     0.332
   6   2p3/2  1/2  -2   3     -31.28304007         8612.234     0.333
   6   2p1/2  1/2   1   3     -31.70610448        45071.318    -0.332
   6   2p3/2  3/2  -2   3     -31.28297618        25846.619     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38409464       -21241.596    -1.000
   6   3s1/2  1/2  -1   3      -3.38337777        21241.483     1.000
                                                     -0.113     0.000

   6   3p3/2 -3/2  -2  14      -1.65108070        -2971.070    -1.000
   6   3p3/2 -1/2  -2   4      -1.65084009        -1002.989    -0.320
   6   3p1/2 -1/2   1   5      -1.69879938        -5182.474     0.320
   6   3p3/2  1/2  -2   3      -1.65060188          978.251     0.346
   6   3p1/2  1/2   1   3      -1.69903778         5207.228    -0.346
   6   3p3/2  3/2  -2   3      -1.65036599         2971.047     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.217
                                      (S)             1.226
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000616

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04714869     -2023734.816    -0.991
   7   1s1/2  1/2  -1   2    -392.04714260      2023734.974     0.991
                                                      0.158    -0.000

   7   2s1/2 -1/2  -1   7     -43.00236919      -180157.181    -0.998
   7   2s1/2  1/2  -1   3     -43.00131847       180162.982     0.998
                                                      5.801    -0.000

   7   2p3/2 -3/2  -2   9     -35.60639197       -30276.001    -0.998
   7   2p3/2 -1/2  -2   3     -35.60611581       -10105.647    -0.331
   7   2p1/2 -1/2   1   5     -36.12614293       -53001.167     0.330
   7   2p3/2  1/2  -2   3     -35.60583994        10078.743     0.334
   7   2p1/2  1/2   1   3     -36.12641305        53027.078    -0.333
   7   2p3/2  3/2  -2   3     -35.60556435        30276.982     0.998
                                                     -0.013    -0.000

   7   3s1/2 -1/2  -1  10      -3.94709243       -25404.275    -1.000
   7   3s1/2  1/2  -1   3      -3.94435708        25402.435     1.000
                                                     -1.841     0.000

   7   3p3/2 -3/2  -2  14      -2.02875778        -3603.148    -1.000
   7   3p3/2 -1/2  -2   4      -2.02783858        -1247.905    -0.294
   7   3p1/2 -1/2   1   5      -2.08850309        -6281.302     0.293
   7   3p3/2  1/2  -2   4      -2.02694649         1159.648     0.371
   7   3p1/2  1/2   1   4      -2.08939782         6369.972    -0.371
   7   3p3/2  3/2  -2   3      -2.02607926         3602.727     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.097
                                      (S)             4.119
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000768

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21611938     -2312163.756    -0.990
   8   1s1/2  1/2  -1   2    -430.21612397      2312163.352     0.990
                                                     -0.405     0.000

   8   2s1/2 -1/2  -1   7     -48.05783664      -209121.187    -0.998
   8   2s1/2  1/2  -1   3     -48.06044430       209106.575     0.998
                                                    -14.611     0.000

   8   2p3/2 -3/2  -2   9     -40.11300368       -35188.835    -0.998
   8   2p3/2 -1/2  -2   3     -40.11368194       -11697.706    -0.335
   8   2p1/2 -1/2   1   5     -40.74797125       -61915.209     0.334
   8   2p3/2  1/2  -2   3     -40.11436162        11760.995     0.330
   8   2p1/2  1/2   1   3     -40.74730673        61854.424    -0.329
   8   2p3/2  3/2  -2   3     -40.11504273        35186.369     0.998
                                                      0.037     0.000

   8   3s1/2 -1/2  -1  11      -4.49352439       -29944.746    -1.000
   8   3s1/2  1/2  -1   3      -4.49960807        29951.520     1.000
                                                      6.774    -0.000

   8   3p3/2 -3/2  -2  14      -2.38623259        -4285.787    -1.000
   8   3p3/2 -1/2  -2   4      -2.38809960        -1346.346    -0.399
   8   3p1/2 -1/2   1   5      -2.46702183        -7649.238     0.399
   8   3p3/2  1/2  -2   4      -2.39005990         1532.120     0.262
   8   3p1/2  1/2   1   4      -2.46505179         7461.928    -0.262
   8   3p3/2  3/2  -2   3      -2.39212899         4287.322     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -8.206
                                      (S)            -8.242
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000579


 *******************************************************************************
                                <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       -0.0318347144
                  INT       -0.0318347144     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000536406
                  INT       -0.0000536406     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000013852
                  INT       -0.0000013852     RAT   1.0000000000
 IT   2  charge   DNS       -0.0393043375
                  INT       -0.0393043375     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004236937
                  INT       -0.0004236937     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000193386
                  INT       -0.0000193386     RAT   1.0000000000
 IT   3  charge   DNS       -0.0198086903
                  INT       -0.0198086903     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012033155
                  INT       -0.0012033155     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000260026
                  INT        0.0000260026     RAT   1.0000000000
 IT   4  charge   DNS        0.0014063632
                  INT        0.0014063632     RAT   1.0000000000
 IT   4  spin     DNS        0.0002239476
                  INT        0.0002239476     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000023473
                  INT        0.0000023473     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320022374
                  INT       -0.0320022374     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000515105
                  INT       -0.0000515105     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000020513
                  INT       -0.0000020513     RAT   1.0000000000
 IT   6  charge   DNS       -0.0420091506
                  INT       -0.0420091506     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004420301
                  INT       -0.0004420301     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000106868
                  INT       -0.0000106868     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251728613
                  INT       -0.0251728613     RAT   1.0000000000
 IT   7  spin     DNS       -0.0009947538
                  INT       -0.0009947538     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000206059
                  INT        0.0000206059     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039578003
                  INT       -0.0039578003     RAT   1.0000000000
 IT   8  spin     DNS        0.0012623972
                  INT        0.0012623972     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000245672
                  INT       -0.0000245672     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999054593
 <SCF>:     TOTDOSEF    33.7345682167  TOTDOSEFX   33.7345682167

 <CHRDNS>:  TOTNOS       8.9999054593  DQ          -0.0000945407
 <CHRDNS>:  TOTDOS      33.7345682167  TOTDOSX     33.7345682167


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00009454 els.
 E_F CORRECTION      0.00000280
 NEW FERMI ENERGY    0.69786109


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484    0.0008  -0.0001  -0.00000  0.00000    -0.28 s      0.04
  p    1.7508   1.5391    0.0034  -0.0010   0.00021  0.00000     0.01 ns     0.00
  d    1.8094   0.3404   -0.0025  -0.0001  -0.00094 -0.00002     0.00 cor    0.04
  f    0.3862   0.0605   -0.0008   0.0000  -0.00026 -0.00000   -0.00
 sum   4.1414   2.9884    0.0010  -0.0012  -0.00098 -0.00002    -0.27 v+c   -0.23
 E_band         1.28206951 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5602    0.0006  -0.0004  -0.00000  0.00000    -1.75 s      1.26
  p    2.7368   0.6867   -0.0108  -0.0009   0.00035 -0.00000     0.00 ns    -0.01
  d   15.2109   2.5969   -0.0594  -0.0085   0.00652 -0.00003     0.02 cor    1.25
  f    0.4132   0.0671   -0.0008   0.0000  -0.00026 -0.00000   -0.00
 sum  18.5889   3.9109   -0.0705  -0.0098   0.00660 -0.00003    -1.73 v+c   -0.48
 E_band         2.19099760 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020    0.0007  -0.0007  -0.00000  0.00000    -3.57 s      4.21
  p    2.5967   0.7500   -0.0071  -0.0016   0.00033  0.00000     0.02 ns    -0.02
  d   18.6444   3.5880    0.0114  -0.0324   0.00110  0.00049     0.25 cor    4.19
  f    0.3968   0.0639   -0.0009  -0.0000  -0.00026 -0.00000   -0.00
 sum  21.8623   5.0040    0.0041  -0.0347   0.00118  0.00049    -3.31 v+c    0.88
 E_band         2.83926671 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330    0.0005   0.0003  -0.00000 -0.00000     2.07 s     -5.06
  p    2.5594   0.7869   -0.0091  -0.0000   0.00038 -0.00001    -0.01 ns     0.02
  d   19.9930   4.6036   -0.1060   0.0400   0.02540 -0.00046    -0.34 cor   -5.04
  f    0.3813   0.0610   -0.0006   0.0000  -0.00024 -0.00000   -0.00
 sum  23.1599   6.0845   -0.1153   0.0403   0.02554 -0.00047     1.72 v+c   -3.33
 E_band         3.48418158 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0011  -0.0001  -0.00000  0.00000    -0.05 s      0.04
  p    1.7380   1.5400    0.0036  -0.0009   0.00015  0.00001     0.01 ns     0.00
  d    1.8834   0.3470   -0.0051  -0.0002  -0.00071 -0.00002     0.00 cor    0.04
  f    0.3841   0.0609   -0.0013  -0.0001  -0.00021 -0.00000    0.00
 sum   4.2168   2.9949   -0.0018  -0.0013  -0.00077 -0.00002    -0.04 v+c    0.01
 E_band         1.27907890 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0009  -0.0003  -0.00000  0.00000    -1.59 s      1.23
  p    2.6448   0.6959   -0.0079  -0.0010   0.00028 -0.00000     0.01 ns    -0.01
  d   14.5030   2.5954   -0.0050  -0.0079   0.00373  0.00001     0.03 cor    1.22
  f    0.4142   0.0674   -0.0013  -0.0001  -0.00021 -0.00000    0.00
 sum  17.7974   3.9171   -0.0134  -0.0093   0.00379  0.00001    -1.55 v+c   -0.34
 E_band         2.18379753 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.5999    0.0010  -0.0006  -0.00000  0.00000    -3.33 s      4.12
  p    2.5153   0.7582   -0.0047  -0.0016   0.00025  0.00001     0.02 ns    -0.02
  d   18.4380   3.5874    0.0513  -0.0302  -0.00087  0.00047     0.23 cor    4.10
  f    0.3975   0.0643   -0.0014  -0.0001  -0.00021 -0.00000    0.00
 sum  21.5838   5.0098    0.0462  -0.0325  -0.00083  0.00047    -3.07 v+c    1.02
 E_band         2.83091827 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0007   0.0007  -0.00000 -0.00000     4.12 s     -8.24
  p    2.4848   0.7937   -0.0075   0.0004   0.00031 -0.00001    -0.02 ns     0.04
  d   20.5749   4.6049   -0.1065   0.0716   0.03703 -0.00083    -0.61 cor   -8.21
  f    0.3819   0.0614   -0.0011  -0.0000  -0.00019 -0.00000    0.00
 sum  23.6775   6.0904   -0.1144   0.0726   0.03715 -0.00084     3.49 v+c   -4.71
 E_band         3.47783615 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7346   9.0000             0.0060           -0.00010
 E_band         4.89192298 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988374430562972     
 <SCF>:   QEL    21.910895425471743     
 <SCF>:   QEL    23.003984742307434     
 <SCF>:   QEL    24.084516664386047     
 <SCF>:   QEL    12.994896053043325     
 <SCF>:   QEL    21.917146142500513     
 <SCF>:   QEL    23.009797235265680     
 <SCF>:   QEL    24.090422040558312     

          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  12.98837  -0.01163  -0.00000    1  -0.00116   0.00081
       2   721  22  21.91090  -0.08910   0.00000    1  -0.00116   0.00081
       3   721  23  23.00398   0.00398   0.00000    1  -0.00116   0.00081
       4   721  24  24.08452   0.08452  -0.00000    1  -0.00116   0.00081
       5   721  13  12.99490  -0.00510   0.00000    2   0.00116  -0.00081
       6   721  22  21.91715  -0.08285  -0.00000    2   0.00116  -0.00081
       7   721  23  23.00980   0.00980   0.00000    2   0.00116  -0.00081
       8   721  24  24.09042   0.09042  -0.00000    2   0.00116  -0.00081

     total energy       -3090.29817203

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750635
 *******************************************************************************

     rms-error for type  1:  V =  1.2652D-03     B =  4.9508D-04
     rms-error for type  2:  V =  1.7029D-03     B =  1.5910D-03
     rms-error for type  3:  V =  8.0932D-04     B =  2.5135D-03
     rms-error for type  4:  V =  7.4672D-04     B =  1.2353D-03
     rms-error for type  5:  V =  1.1420D-03     B =  4.5901D-04
     rms-error for type  6:  V =  1.3553D-03     B =  1.5984D-03
     rms-error for type  7:  V =  8.8668D-04     B =  2.7277D-03
     rms-error for type  8:  V =  7.4919D-04     B =  1.2499D-03
     iter.  29     average:  V =  1.7029D-03     B =  2.7277D-03

     execution time for last iteration        11.101 sec


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


 *******************************************************************************
  29 ERR 0.170E-02 0.273E-02 EF  0.69786  0.00000 D  33.735 M   0.0060  -0.0001
     ETOT      -3090.29817203    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  =  -1.648

          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    -109.396225     2     2    core     -
          Al     1  13   2  s  1/2      -6.757040     2     4    core     -
          Al     1  13   2  p  1/2      -4.000198
          Al     1  13   2  p  3/2      -3.967863     6    10    core     -

          Ti     2  22   1  s  1/2    -355.635829     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146647     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702478
          Ti     2  22   2  p  3/2     -31.279477     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381084     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696487
          Ti     2  22   3  p  3/2      -1.648316     6    18    core     -

          V      3  23   1  s  1/2    -392.043466     2     2    core     -
          V      3  23   2  s  1/2     -42.998371     2     4    core     -
          V      3  23   2  p  1/2     -36.122780
          V      3  23   2  p  3/2     -35.602482     6    10    core     -
          V      3  23   3  s  1/2      -3.943043     2    12    core     -
          V      3  23   3  p  1/2      -2.086400
          V      3  23   3  p  3/2      -2.024913     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212892     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056638     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745046
          Cr     4  24   2  p  3/2     -40.111439     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494807     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464267
          Cr     4  24   3  p  3/2      -2.387526     6    18    core     -

          Al     5  13   1  s  1/2    -109.399519     2     2    core     -
          Al     5  13   2  s  1/2      -6.759500     2     4    core     -
          Al     5  13   2  p  1/2      -4.002686
          Al     5  13   2  p  3/2      -3.970346     6    10    core     -

          Ti     6  22   1  s  1/2    -355.639045     2     2    core     -
          Ti     6  22   2  s  1/2     -38.150179     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705974
          Ti     6  22   2  p  3/2     -31.282974     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383759     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698934
          Ti     6  22   3  p  3/2      -1.650741     6    18    core     -

          V      7  23   1  s  1/2    -392.046585     2     2    core     -
          V      7  23   2  s  1/2     -43.001603     2     4    core     -
          V      7  23   2  p  1/2     -36.125997
          V      7  23   2  p  3/2     -35.605700     6    10    core     -
          V      7  23   3  s  1/2      -3.945717     2    12    core     -
          V      7  23   3  p  1/2      -2.088918
          V      7  23   3  p  3/2      -2.027413     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214949     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058585     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747001
          Cr     8  24   2  p  3/2     -40.113393     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496542     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465916
          Cr     8  24   3  p  3/2      -2.389164     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    -109.39623150      -345273.480    -0.997
   1   1s1/2  1/2  -1   2    -109.39621860       345273.515     0.997
                                                      0.035    -0.000

   1   2s1/2 -1/2  -1  12      -6.75704853       -23342.750    -1.000
   1   2s1/2  1/2  -1   3      -6.75703233        23342.757     1.000
                                                      0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96787275        -3545.243    -1.000
   1   2p3/2 -1/2  -2   3      -3.96786592        -1182.375    -0.333
   1   2p1/2 -1/2   1   5      -4.00019486        -6006.859     0.332
   1   2p3/2  1/2  -2   3      -3.96785909         1181.123     0.334
   1   2p1/2  1/2   1   3      -4.00020168         6008.106    -0.334
   1   2p3/2  3/2  -2   3      -3.96785227         3545.247     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.041
                                      (S)             0.041
  *********************************************************


          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    -355.63583243     -1761355.657    -0.992
   2   1s1/2  1/2  -1   2    -355.63582636      1761355.701     0.992
                                                      0.044    -0.000

   2   2s1/2 -1/2  -1   8     -38.14676372      -154129.975    -0.999
   2   2s1/2  1/2  -1   3     -38.14653119       154131.227     0.999
                                                      1.252    -0.000

   2   2p3/2 -3/2  -2  10     -31.27956968       -25846.391    -0.998
   2   2p3/2 -1/2  -2   3     -31.27950760        -8618.678    -0.332
   2   2p1/2 -1/2   1   5     -31.70244711       -45065.069     0.332
   2   2p3/2  1/2  -2   3     -31.27944553         8612.324     0.333
   2   2p1/2  1/2   1   3     -31.70250799        45071.208    -0.332
   2   2p3/2  3/2  -2   3     -31.27938349        25846.603     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.38143159       -21236.855    -1.000
   2   3s1/2  1/2  -1   3      -3.38073685        21236.739     1.000
                                                     -0.116     0.000

   2   3p3/2 -3/2  -2  14      -1.64866240        -2969.982    -1.000
   2   3p3/2 -1/2  -2   4      -1.64842949        -1002.219    -0.320
   2   3p1/2 -1/2   1   5      -1.69637371        -5181.023     0.320
   2   3p3/2  1/2  -2   3      -1.64819883          978.262     0.346
   2   3p1/2  1/2   1   3      -1.69660457         5204.998    -0.346
   2   3p3/2  3/2  -2   3      -1.64797034         2969.958     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.172
                                      (S)             1.181
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000597

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04346950     -2023734.370    -0.991
   3   1s1/2  1/2  -1   2    -392.04346299      2023734.525     0.991
                                                      0.154    -0.000

   3   2s1/2 -1/2  -1   7     -42.99888362      -180156.628    -0.998
   3   2s1/2  1/2  -1   3     -42.99785807       180162.286     0.998
                                                      5.657    -0.000

   3   2p3/2 -3/2  -2   9     -35.60288647       -30275.895    -0.998
   3   2p3/2 -1/2  -2   3     -35.60261687       -10105.287    -0.331
   3   2p1/2 -1/2   1   5     -36.12264823       -53001.272     0.330
   3   2p3/2  1/2  -2   3     -35.60234754        10079.021     0.334
   3   2p1/2  1/2   1   3     -36.12291195        53026.569    -0.333
   3   2p3/2  3/2  -2   3     -35.60207849        30276.851     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.94437776       -25400.375    -1.000
   3   3s1/2  1/2  -1   3      -3.94170730        25398.591     1.000
                                                     -1.785     0.000

   3   3p3/2 -3/2  -2  14      -2.02622065        -3602.212    -1.000
   3   3p3/2 -1/2  -2   4      -2.02532383        -1246.421    -0.295
   3   3p1/2 -1/2   1   5      -2.08598804        -6280.897     0.294
   3   3p3/2  1/2  -2   4      -2.02445284         1160.252     0.370
   3   3p1/2  1/2   1   4      -2.08686161         6367.466    -0.370
   3   3p3/2  3/2  -2   3      -2.02360557         3601.802     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.005
                                      (S)             4.026
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000765

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21289295     -2312162.450    -0.990
   4   1s1/2  1/2  -1   2    -430.21289136      2312162.229     0.990
                                                     -0.221     0.000

   4   2s1/2 -1/2  -1   7     -48.05588786      -209116.537    -0.998
   4   2s1/2  1/2  -1   3     -48.05738824       209108.093     0.998
                                                     -8.444     0.000

   4   2p3/2 -3/2  -2   9     -40.11085336       -35187.966    -0.998
   4   2p3/2 -1/2  -2   3     -40.11124338       -11710.954    -0.334
   4   2p1/2 -1/2   1   5     -40.74523775       -61901.765     0.333
   4   2p3/2  1/2  -2   3     -40.11163386        11747.314     0.331
   4   2p1/2  1/2   1   3     -40.74485603        61866.852    -0.330
   4   2p3/2  3/2  -2   3     -40.11202482        35186.541     0.998
                                                      0.022     0.000

   4   3s1/2 -1/2  -1  11      -4.49306417       -29943.553    -1.000
   4   3s1/2  1/2  -1   3      -4.49654944        29947.624     1.000
                                                      4.070    -0.000

   4   3p3/2 -3/2  -2  14      -2.38583966        -4285.459    -1.000
   4   3p3/2 -1/2  -2   4      -2.38693099        -1379.010    -0.371
   4   3p1/2 -1/2   1   5      -2.46486452        -7614.977     0.371
   4   3p3/2  1/2  -2   4      -2.38805394         1485.076     0.293
   4   3p1/2  1/2   1   4      -2.46373572         7507.985    -0.293
   4   3p3/2  3/2  -2   3      -2.38921141         4286.383     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -4.575
                                      (S)            -4.595
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000322

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39952477      -345273.972    -0.997
   5   1s1/2  1/2  -1   2    -109.39951422       345274.005     0.997
                                                      0.033    -0.000

   5   2s1/2 -1/2  -1  12      -6.75950719       -23344.523    -1.000
   5   2s1/2  1/2  -1   3      -6.75949344        23344.531     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97035444        -3545.667    -1.000
   5   2p3/2 -1/2  -2   3      -3.97034857        -1182.428    -0.333
   5   2p1/2 -1/2   1   5      -4.00268263        -6007.659     0.332
   5   2p3/2  1/2  -2   3      -3.97034270         1181.352     0.334
   5   2p1/2  1/2   1   3      -4.00268849         6008.730    -0.333
   5   2p3/2  3/2  -2   3      -3.97033684         3545.672     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    -355.63904768     -1761355.397    -0.992
   6   1s1/2  1/2  -1   2    -355.63904170      1761355.442     0.992
                                                      0.045    -0.000

   6   2s1/2 -1/2  -1   8     -38.15028964      -154129.805    -0.999
   6   2s1/2  1/2  -1   3     -38.15006764       154131.001     0.999
                                                      1.196    -0.000

   6   2p3/2 -3/2  -2  10     -31.28306326       -25846.308    -0.998
   6   2p3/2 -1/2  -2   3     -31.28300395        -8618.506    -0.332
   6   2p1/2 -1/2   1   5     -31.70594445       -45065.049     0.332
   6   2p3/2  1/2  -2   3     -31.28294465         8612.437     0.333
   6   2p1/2  1/2   1   3     -31.70600263        45070.915    -0.332
   6   2p3/2  3/2  -2   3     -31.28288538        25846.510     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38409139       -21241.662    -1.000
   6   3s1/2  1/2  -1   3      -3.38342651        21241.560     1.000
                                                     -0.102     0.000

   6   3p3/2 -3/2  -2  14      -1.65107259        -2971.086    -1.000
   6   3p3/2 -1/2  -2   4      -1.65084953        -1002.063    -0.321
   6   3p1/2 -1/2   1   5      -1.69882565        -5183.435     0.321
   6   3p3/2  1/2  -2   3      -1.65062853          979.113     0.345
   6   3p1/2  1/2   1   3      -1.69904683         5206.400    -0.345
   6   3p3/2  3/2  -2   3      -1.65040952         2971.066     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.130
                                      (S)             1.139
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000575

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04658810     -2023734.380    -0.991
   7   1s1/2  1/2  -1   2    -392.04658240      2023734.530     0.991
                                                      0.150    -0.000

   7   2s1/2 -1/2  -1   7     -43.00210133      -180156.662    -0.998
   7   2s1/2  1/2  -1   3     -43.00110402       180162.169     0.998
                                                      5.507    -0.000

   7   2p3/2 -3/2  -2   9     -35.60609296       -30275.876    -0.998
   7   2p3/2 -1/2  -2   3     -35.60583086       -10104.910    -0.331
   7   2p1/2 -1/2   1   5     -36.12586893       -53001.568     0.330
   7   2p3/2  1/2  -2   3     -35.60556902        10079.374     0.334
   7   2p1/2  1/2   1   3     -36.12612532        53026.161    -0.333
   7   2p3/2  3/2  -2   3     -35.60530743        30276.807     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.94701499       -25404.006    -1.000
   7   3s1/2  1/2  -1   3      -3.94441888        25402.256     1.000
                                                     -1.749     0.000

   7   3p3/2 -3/2  -2  14      -2.02868369        -3603.095    -1.000
   7   3p3/2 -1/2  -2   4      -2.02781259        -1245.364    -0.296
   7   3p1/2 -1/2   1   5      -2.08851659        -6283.764     0.296
   7   3p3/2  1/2  -2   4      -2.02696586         1161.607     0.369
   7   3p1/2  1/2   1   4      -2.08936584         6367.913    -0.369
   7   3p3/2  3/2  -2   3      -2.02614156         3602.695     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.888
                                      (S)             3.908
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000729

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21494683     -2312162.892    -0.990
   8   1s1/2  1/2  -1   2    -430.21495121      2312162.511     0.990
                                                     -0.381     0.000

   8   2s1/2 -1/2  -1   7     -48.05735551      -209119.344    -0.998
   8   2s1/2  1/2  -1   3     -48.05981516       209105.565     0.998
                                                    -13.779     0.000

   8   2p3/2 -3/2  -2   9     -40.11243142       -35188.452    -0.998
   8   2p3/2 -1/2  -2   3     -40.11307128       -11699.380    -0.335
   8   2p1/2 -1/2   1   5     -40.74731586       -61912.956     0.334
   8   2p3/2  1/2  -2   3     -40.11371240        11759.079     0.330
   8   2p1/2  1/2   1   3     -40.74668905        61855.618    -0.329
   8   2p3/2  3/2  -2   3     -40.11435478        35186.126     0.998
                                                      0.035     0.000

   8   3s1/2 -1/2  -1  11      -4.49367336       -29944.291    -1.000
   8   3s1/2  1/2  -1   3      -4.49941163        29950.663     1.000
                                                      6.372    -0.000

   8   3p3/2 -3/2  -2  14      -2.38638262        -4285.704    -1.000
   8   3p3/2 -1/2  -2   4      -2.38814893        -1350.452    -0.395
   8   3p1/2 -1/2   1   5      -2.46693564        -7644.817     0.395
   8   3p3/2  1/2  -2   4      -2.38999864         1525.649     0.266
   8   3p1/2  1/2   1   4      -2.46507677         7468.176    -0.266
   8   3p3/2  3/2  -2   3      -2.39194478         4287.148     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -7.753
                                      (S)            -7.788
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000548


 *******************************************************************************
                                <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       -0.0318356853
                  INT       -0.0318356853     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000497654
                  INT       -0.0000497654     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000013321
                  INT       -0.0000013321     RAT   1.0000000000
 IT   2  charge   DNS       -0.0393025931
                  INT       -0.0393025931     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003952832
                  INT       -0.0003952832     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000179456
                  INT       -0.0000179456     RAT   1.0000000000
 IT   3  charge   DNS       -0.0198060114
                  INT       -0.0198060114     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011431711
                  INT       -0.0011431711     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000256500
                  INT        0.0000256500     RAT   1.0000000000
 IT   4  charge   DNS        0.0014076196
                  INT        0.0014076196     RAT   1.0000000000
 IT   4  spin     DNS        0.0001797809
                  INT        0.0001797809     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000029608
                  INT        0.0000029608     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320029697
                  INT       -0.0320029697     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000477574
                  INT       -0.0000477574     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000019614
                  INT       -0.0000019614     RAT   1.0000000000
 IT   6  charge   DNS       -0.0420090711
                  INT       -0.0420090711     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004141784
                  INT       -0.0004141784     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000093619
                  INT       -0.0000093619     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251728165
                  INT       -0.0251728165     RAT   1.0000000000
 IT   7  spin     DNS       -0.0009279269
                  INT       -0.0009279269     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000198670
                  INT        0.0000198670     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039569199
                  INT       -0.0039569199     RAT   1.0000000000
 IT   8  spin     DNS        0.0012153367
                  INT        0.0012153367     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000230943
                  INT       -0.0000230943     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0002590008
 <SCF>:     TOTDOSEF    33.7307335220  TOTDOSEFX   33.7307335220

 <CHRDNS>:  TOTNOS       9.0002590008  DQ           0.0002590008
 <CHRDNS>:  TOTDOS      33.7307335220  TOTDOSX     33.7307335220


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00025900 els.
 E_F CORRECTION     -0.00000768
 NEW FERMI ENERGY    0.69785341


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484    0.0008  -0.0001  -0.00000  0.00000    -0.25 s      0.04
  p    1.7506   1.5391    0.0034  -0.0009   0.00020  0.00000     0.01 ns     0.00
  d    1.8094   0.3404   -0.0022  -0.0001  -0.00087 -0.00002     0.00 cor    0.04
  f    0.3862   0.0605   -0.0007   0.0000  -0.00024 -0.00000   -0.00
 sum   4.1412   2.9884    0.0013  -0.0011  -0.00092 -0.00002    -0.25 v+c   -0.20
 E_band         1.28204446 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601    0.0005  -0.0003  -0.00000  0.00000    -1.63 s      1.18
  p    2.7364   0.6867   -0.0098  -0.0009   0.00033 -0.00000     0.00 ns    -0.01
  d   15.2108   2.5969   -0.0566  -0.0080   0.00620 -0.00003     0.02 cor    1.17
  f    0.4131   0.0671   -0.0007   0.0000  -0.00025 -0.00000   -0.00
 sum  18.5883   3.9108   -0.0665  -0.0092   0.00628 -0.00003    -1.61 v+c   -0.43
 E_band         2.19091998 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020    0.0007  -0.0006  -0.00000  0.00000    -3.39 s      4.03
  p    2.5963   0.7500   -0.0063  -0.0015   0.00031  0.00000     0.02 ns    -0.02
  d   18.6427   3.5880    0.0102  -0.0309   0.00095  0.00047     0.24 cor    4.01
  f    0.3967   0.0639   -0.0008  -0.0000  -0.00024 -0.00000   -0.00
 sum  21.8601   5.0039    0.0038  -0.0330   0.00101  0.00047    -3.14 v+c    0.87
 E_band         2.83920502 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330    0.0004   0.0003  -0.00000 -0.00000     1.86 s     -4.60
  p    2.5589   0.7869   -0.0082  -0.0000   0.00036 -0.00001    -0.01 ns     0.02
  d   19.9884   4.6037   -0.0956   0.0361   0.02322 -0.00041    -0.30 cor   -4.57
  f    0.3813   0.0610   -0.0005   0.0000  -0.00023 -0.00000   -0.00
 sum  23.1547   6.0847   -0.1038   0.0363   0.02335 -0.00042     1.55 v+c   -3.03
 E_band         3.48422324 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0010  -0.0000  -0.00000  0.00000    -0.02 s      0.04
  p    1.7378   1.5400    0.0036  -0.0009   0.00013  0.00000     0.01 ns     0.00
  d    1.8833   0.3470   -0.0048  -0.0002  -0.00064 -0.00002     0.00 cor    0.04
  f    0.3841   0.0609   -0.0012  -0.0001  -0.00019 -0.00000    0.00
 sum   4.2165   2.9949   -0.0014  -0.0012  -0.00070 -0.00002    -0.01 v+c    0.03
 E_band         1.27905007 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0009  -0.0003  -0.00000  0.00000    -1.46 s      1.14
  p    2.6444   0.6959   -0.0069  -0.0009   0.00026  0.00000     0.01 ns    -0.01
  d   14.5026   2.5953   -0.0014  -0.0073   0.00340  0.00002     0.02 cor    1.13
  f    0.4141   0.0674   -0.0012  -0.0001  -0.00020 -0.00000    0.00
 sum  17.7966   3.9170   -0.0087  -0.0087   0.00346  0.00001    -1.43 v+c   -0.30
 E_band         2.18372103 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.5999    0.0010  -0.0006  -0.00000  0.00000    -3.13 s      3.91
  p    2.5149   0.7582   -0.0039  -0.0015   0.00023  0.00001     0.02 ns    -0.02
  d   18.4364   3.5873    0.0518  -0.0285  -0.00102  0.00045     0.22 cor    3.89
  f    0.3975   0.0643   -0.0013  -0.0001  -0.00019 -0.00000    0.00
 sum  21.5818   5.0097    0.0476  -0.0307  -0.00098  0.00045    -2.89 v+c    1.00
 E_band         2.83084095 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0007   0.0006  -0.00000 -0.00000     3.93 s     -7.79
  p    2.4843   0.7938   -0.0066   0.0004   0.00029 -0.00001    -0.02 ns     0.03
  d   20.5714   4.6051   -0.0990   0.0678   0.03489 -0.00078    -0.58 cor   -7.75
  f    0.3819   0.0614   -0.0010  -0.0000  -0.00018 -0.00000    0.00
 sum  23.6734   6.0906   -0.1059   0.0688   0.03500 -0.00079     3.34 v+c   -4.42
 E_band         3.47786716 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7307   9.0000             0.0052           -0.00009
 E_band         4.89185446 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988364157554614     
 <SCF>:   QEL    21.910779914875757     
 <SCF>:   QEL    23.003937438072303     
 <SCF>:   QEL    24.084716842820534     
 <SCF>:   QEL    12.994872532930778     
 <SCF>:   QEL    21.917038352589930     
 <SCF>:   QEL    23.009728465797078     
 <SCF>:   QEL    24.090593163056383     

          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  12.98836  -0.01164  -0.00000    1  -0.00115   0.00080
       2   721  22  21.91078  -0.08922   0.00000    1  -0.00115   0.00080
       3   721  23  23.00394   0.00394  -0.00000    1  -0.00115   0.00080
       4   721  24  24.08472   0.08472  -0.00000    1  -0.00115   0.00080
       5   721  13  12.99487  -0.00513   0.00000    2   0.00115  -0.00080
       6   721  22  21.91704  -0.08296  -0.00000    2   0.00115  -0.00080
       7   721  23  23.00973   0.00973   0.00000    2   0.00115  -0.00080
       8   721  24  24.09059   0.09059  -0.00000    2   0.00115  -0.00080

     total energy       -3090.29817355

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.3152D-03     B =  4.6008D-04
     rms-error for type  2:  V =  4.9866D-04     B =  1.5086D-03
     rms-error for type  3:  V =  1.3320D-03     B =  2.4222D-03
     rms-error for type  4:  V =  2.3418D-03     B =  1.1417D-03
     rms-error for type  5:  V =  1.0623D-03     B =  4.2757D-04
     rms-error for type  6:  V =  4.2427D-04     B =  1.5079D-03
     rms-error for type  7:  V =  1.4917D-03     B =  2.6278D-03
     rms-error for type  8:  V =  2.0485D-03     B =  1.1668D-03
     iter.  30     average:  V =  2.3418D-03     B =  2.6278D-03

     execution time for last iteration        11.103 sec


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


 *******************************************************************************
  30 ERR 0.234E-02 0.263E-02 EF  0.69785 -0.00001 D  33.731 M   0.0052  -0.0001
     ETOT      -3090.29817355    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  =  -1.648

          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    -109.396208     2     2    core     -
          Al     1  13   2  s  1/2      -6.757024     2     4    core     -
          Al     1  13   2  p  1/2      -4.000182
          Al     1  13   2  p  3/2      -3.967847     6    10    core     -

          Ti     2  22   1  s  1/2    -355.635762     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146590     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702419
          Ti     2  22   2  p  3/2     -31.279418     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381064     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696469
          Ti     2  22   3  p  3/2      -1.648299     6    18    core     -

          V      3  23   1  s  1/2    -392.043450     2     2    core     -
          V      3  23   2  s  1/2     -42.998346     2     4    core     -
          V      3  23   2  p  1/2     -36.122756
          V      3  23   2  p  3/2     -35.602458     6    10    core     -
          V      3  23   3  s  1/2      -3.943029     2    12    core     -
          V      3  23   3  p  1/2      -2.086388
          V      3  23   3  p  3/2      -2.024901     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212996     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056691     2     4    core     -
          Cr     4  24   2  p  1/2     -40.745107
          Cr     4  24   2  p  3/2     -40.111499     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494803     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464262
          Cr     4  24   3  p  3/2      -2.387520     6    18    core     -

          Al     5  13   1  s  1/2    -109.399496     2     2    core     -
          Al     5  13   2  s  1/2      -6.759477     2     4    core     -
          Al     5  13   2  p  1/2      -4.002663
          Al     5  13   2  p  3/2      -3.970323     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638981     2     2    core     -
          Ti     6  22   2  s  1/2     -38.150124     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705917
          Ti     6  22   2  p  3/2     -31.282918     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383739     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698917
          Ti     6  22   3  p  3/2      -1.650724     6    18    core     -

          V      7  23   1  s  1/2    -392.046570     2     2    core     -
          V      7  23   2  s  1/2     -43.001579     2     4    core     -
          V      7  23   2  p  1/2     -36.125974
          V      7  23   2  p  3/2     -35.605677     6    10    core     -
          V      7  23   3  s  1/2      -3.945704     2    12    core     -
          V      7  23   3  p  1/2      -2.088906
          V      7  23   3  p  3/2      -2.027401     6    18    core     -

          Cr     8  24   1  s  1/2    -430.215046     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058634     2     4    core     -
          Cr     8  24   2  p  1/2     -40.747056
          Cr     8  24   2  p  3/2     -40.113448     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496538     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465910
          Cr     8  24   3  p  3/2      -2.389157     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    -109.39621559      -345273.469    -0.997
   1   1s1/2  1/2  -1   2    -109.39620113       345273.506     0.997
                                                      0.037    -0.000

   1   2s1/2 -1/2  -1  12      -6.75703279       -23342.752    -1.000
   1   2s1/2  1/2  -1   3      -6.75701476        23342.758     1.000
                                                      0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96785790        -3545.243    -1.000
   1   2p3/2 -1/2  -2   3      -3.96785034        -1182.442    -0.333
   1   2p1/2 -1/2   1   5      -4.00017855        -6006.791     0.332
   1   2p3/2  1/2  -2   3      -3.96784278         1181.056     0.334
   1   2p1/2  1/2   1   3      -4.00018610         6008.173    -0.334
   1   2p3/2  3/2  -2   3      -3.96783523         3545.247     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.043
                                      (S)             0.043
  *********************************************************


          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    -355.63576557     -1761355.648    -0.992
   2   1s1/2  1/2  -1   2    -355.63575942      1761355.691     0.992
                                                      0.043    -0.000

   2   2s1/2 -1/2  -1   8     -38.14670891      -154129.923    -0.999
   2   2s1/2  1/2  -1   3     -38.14647194       154131.199     0.999
                                                      1.276    -0.000

   2   2p3/2 -3/2  -2  10     -31.27951295       -25846.382    -0.998
   2   2p3/2 -1/2  -2   3     -31.27944970        -8618.735    -0.332
   2   2p1/2 -1/2   1   5     -31.70238793       -45064.999     0.332
   2   2p3/2  1/2  -2   3     -31.27938647         8612.262     0.333
   2   2p1/2  1/2   1   3     -31.70244996        45071.253    -0.332
   2   2p3/2  3/2  -2   3     -31.27932326        25846.598     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.38141762       -21236.761    -1.000
   2   3s1/2  1/2  -1   3      -3.38071009        21236.642     1.000
                                                     -0.118     0.000

   2   3p3/2 -3/2  -2  14      -1.64865147        -2969.962    -1.000
   2   3p3/2 -1/2  -2   4      -1.64841428        -1002.439    -0.320
   2   3p1/2 -1/2   1   5      -1.69635411        -5180.760     0.320
   2   3p3/2  1/2  -2   3      -1.64817941          978.046     0.346
   2   3p1/2  1/2   1   3      -1.69658918         5205.172    -0.346
   2   3p3/2  3/2  -2   3      -1.64794680         2969.937     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.192
                                      (S)             1.201
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000605

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04345389     -2023734.383    -0.991
   3   1s1/2  1/2  -1   2    -392.04344701      2023734.537     0.991
                                                      0.154    -0.000

   3   2s1/2 -1/2  -1   7     -42.99886073      -180156.623    -0.998
   3   2s1/2  1/2  -1   3     -42.99783130       180162.299     0.998
                                                      5.676    -0.000

   3   2p3/2 -3/2  -2   9     -35.60286407       -30275.896    -0.998
   3   2p3/2 -1/2  -2   3     -35.60259341       -10105.340    -0.331
   3   2p1/2 -1/2   1   5     -36.12262378       -53001.226     0.330
   3   2p3/2  1/2  -2   3     -35.60232302        10078.971     0.334
   3   2p1/2  1/2   1   3     -36.12288853        53026.623    -0.333
   3   2p3/2  3/2  -2   3     -35.60205292        30276.855     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.94436953       -25400.330    -1.000
   3   3s1/2  1/2  -1   3      -3.94168900        25398.543     1.000
                                                     -1.787     0.000

   3   3p3/2 -3/2  -2  14      -2.02621392        -3602.202    -1.000
   3   3p3/2 -1/2  -2   4      -2.02531358        -1246.603    -0.294
   3   3p1/2 -1/2   1   5      -2.08597467        -6280.693     0.294
   3   3p3/2  1/2  -2   4      -2.02443927         1160.105     0.370
   3   3p1/2  1/2   1   4      -2.08685156         6367.593    -0.370
   3   3p3/2  3/2  -2   3      -2.02358886         3601.792     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.021
                                      (S)             4.043
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000768

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21299623     -2312162.532    -0.990
   4   1s1/2  1/2  -1   1    -430.21299497      2312162.284     0.990
                                                     -0.248     0.000

   4   2s1/2 -1/2  -1   7     -48.05586018      -209117.109    -0.998
   4   2s1/2  1/2  -1   3     -48.05752283       209107.757     0.998
                                                     -9.352     0.000

   4   2p3/2 -3/2  -2   9     -40.11084947       -35188.069    -0.998
   4   2p3/2 -1/2  -2   3     -40.11128170       -11709.004    -0.334
   4   2p1/2 -1/2   1   5     -40.74531865       -61903.691     0.333
   4   2p3/2  1/2  -2   3     -40.11171450        11749.304     0.331
   4   2p1/2  1/2   1   3     -40.74489556        61864.993    -0.330
   4   2p3/2  3/2  -2   3     -40.11214788        35186.490     0.998
                                                      0.024     0.000

   4   3s1/2 -1/2  -1  11      -4.49286975       -29943.467    -1.000
   4   3s1/2  1/2  -1   3      -4.49673631        29947.935     1.000
                                                      4.468    -0.000

   4   3p3/2 -3/2  -2  14      -2.38564893        -4285.436    -1.000
   4   3p3/2 -1/2  -2   4      -2.38685627        -1373.968    -0.376
   4   3p1/2 -1/2   1   5      -2.46492893        -7620.110     0.375
   4   3p3/2  1/2  -2   4      -2.38810234         1491.708     0.289
   4   3p1/2  1/2   1   4      -2.46367643         7501.355    -0.289
   4   3p3/2  3/2  -2   3      -2.38939113         4286.450     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -5.109
                                      (S)            -5.132
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000363

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39950231      -345273.961    -0.997
   5   1s1/2  1/2  -1   2    -109.39949016       345273.996     0.997
                                                      0.035    -0.000

   5   2s1/2 -1/2  -1  12      -6.75948478       -23344.524    -1.000
   5   2s1/2  1/2  -1   3      -6.75946917        23344.532     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97033294        -3545.667    -1.000
   5   2p3/2 -1/2  -2   3      -3.97032633        -1182.496    -0.333
   5   2p1/2 -1/2   1   5      -4.00265966        -6007.590     0.332
   5   2p3/2  1/2  -2   3      -3.97031972         1181.284     0.334
   5   2p1/2  1/2   1   3      -4.00266625         6008.798    -0.334
   5   2p3/2  3/2  -2   3      -3.97031312         3545.672     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    -355.63898394     -1761355.388    -0.992
   6   1s1/2  1/2  -1   2    -355.63897787      1761355.432     0.992
                                                      0.044    -0.000

   6   2s1/2 -1/2  -1   8     -38.15023769      -154129.754    -0.999
   6   2s1/2  1/2  -1   3     -38.15001038       154130.978     0.999
                                                      1.224    -0.000

   6   2p3/2 -3/2  -2  10     -31.28300940       -25846.299    -0.998
   6   2p3/2 -1/2  -2   3     -31.28294870        -8618.576    -0.332
   6   2p1/2 -1/2   1   5     -31.70588771       -45064.969     0.332
   6   2p3/2  1/2  -2   3     -31.28288801         8612.363     0.333
   6   2p1/2  1/2   1   3     -31.70594725        45070.972    -0.332
   6   2p3/2  3/2  -2   3     -31.28282733        25846.506     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38407877       -21241.574    -1.000
   6   3s1/2  1/2  -1   3      -3.38339857        21241.468     1.000
                                                     -0.106     0.000

   6   3p3/2 -3/2  -2  14      -1.65106285        -2971.068    -1.000
   6   3p3/2 -1/2  -2   4      -1.65083465        -1002.329    -0.321
   6   3p1/2 -1/2   1   5      -1.69880559        -5183.129     0.320
   6   3p3/2  1/2  -2   3      -1.65060861          978.855     0.346
   6   3p1/2  1/2   1   3      -1.69903181         5206.618    -0.345
   6   3p3/2  3/2  -2   3      -1.65038466         2971.046     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.154
                                      (S)             1.163
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000584

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04657307     -2023734.391    -0.991
   7   1s1/2  1/2  -1   2    -392.04656698      2023734.541     0.991
                                                      0.151    -0.000

   7   2s1/2 -1/2  -1   7     -43.00208051      -180156.651    -0.998
   7   2s1/2  1/2  -1   3     -43.00107733       180162.188     0.998
                                                      5.537    -0.000

   7   2p3/2 -3/2  -2   9     -35.60607237       -30275.876    -0.998
   7   2p3/2 -1/2  -2   3     -35.60580869       -10104.988    -0.331
   7   2p1/2 -1/2   1   5     -36.12584526       -53001.498     0.330
   7   2p3/2  1/2  -2   3     -35.60554527        10079.298     0.334
   7   2p1/2  1/2   1   3     -36.12610319        53026.239    -0.333
   7   2p3/2  3/2  -2   3     -35.60528212        30276.812     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.94700956       -25403.966    -1.000
   7   3s1/2  1/2  -1   3      -3.94439826        25402.211     1.000
                                                     -1.755     0.000

   7   3p3/2 -3/2  -2  14      -2.02867961        -3603.086    -1.000
   7   3p3/2 -1/2  -2   4      -2.02780323        -1245.638    -0.295
   7   3p1/2 -1/2   1   5      -2.08850262        -6283.469     0.295
   7   3p3/2  1/2  -2   4      -2.02695151         1161.386     0.369
   7   3p1/2  1/2   1   4      -2.08935687         6368.115    -0.369
   7   3p3/2  3/2  -2   3      -2.02612248         3602.684     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.912
                                      (S)             3.932
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000733

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21504329     -2312162.970    -0.990
   8   1s1/2  1/2  -1   2    -430.21504795      2312162.564     0.990
                                                     -0.406     0.000

   8   2s1/2 -1/2  -1   7     -48.05732859      -209119.880    -0.998
   8   2s1/2  1/2  -1   3     -48.05994001       209105.252     0.998
                                                    -14.628     0.000

   8   2p3/2 -3/2  -2   9     -40.11242685       -35188.548    -0.998
   8   2p3/2 -1/2  -2   3     -40.11310612       -11697.563    -0.335
   8   2p1/2 -1/2   1   5     -40.74739065       -61914.751     0.334
   8   2p3/2  1/2  -2   3     -40.11378682        11760.947     0.330
   8   2p1/2  1/2   1   3     -40.74672514        61853.874    -0.329
   8   2p3/2  3/2  -2   3     -40.11446894        35186.079     0.998
                                                      0.037     0.000

   8   3s1/2 -1/2  -1  11      -4.49349040       -29944.210    -1.000
   8   3s1/2  1/2  -1   3      -4.49958528        29950.953     1.000
                                                      6.744    -0.000

   8   3p3/2 -3/2  -2  14      -2.38620315        -4285.683    -1.000
   8   3p3/2 -1/2  -2   4      -2.38807385        -1346.160    -0.399
   8   3p1/2 -1/2   1   5      -2.46699894        -7649.194     0.399
   8   3p3/2  1/2  -2   4      -2.39003820         1532.322     0.262
   8   3p1/2  1/2   1   4      -2.46502488         7461.504    -0.262
   8   3p3/2  3/2  -2   3      -2.39211183         4287.210     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -8.254
                                      (S)            -8.291
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000585


 *******************************************************************************
                                <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       -0.0318345921
                  INT       -0.0318345921     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000544055
                  INT       -0.0000544055     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000012687
                  INT       -0.0000012687     RAT   0.9999999999
 IT   2  charge   DNS       -0.0393095931
                  INT       -0.0393095931     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004100129
                  INT       -0.0004100129     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000205373
                  INT       -0.0000205373     RAT   1.0000000000
 IT   3  charge   DNS       -0.0198100653
                  INT       -0.0198100653     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011794863
                  INT       -0.0011794863     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000240003
                  INT        0.0000240003     RAT   1.0000000000
 IT   4  charge   DNS        0.0014064751
                  INT        0.0014064751     RAT   1.0000000000
 IT   4  spin     DNS        0.0002156491
                  INT        0.0002156491     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000018768
                  INT        0.0000018768     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320020900
                  INT       -0.0320020900     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000518940
                  INT       -0.0000518940     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000019399
                  INT       -0.0000019399     RAT   1.0000000000
 IT   6  charge   DNS       -0.0420133925
                  INT       -0.0420133925     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004323390
                  INT       -0.0004323390     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000117102
                  INT       -0.0000117102     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251743050
                  INT       -0.0251743050     RAT   1.0000000000
 IT   7  spin     DNS       -0.0009723754
                  INT       -0.0009723754     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000185346
                  INT        0.0000185346     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039580547
                  INT       -0.0039580547     RAT   1.0000000000
 IT   8  spin     DNS        0.0012483438
                  INT        0.0012483438     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000250482
                  INT       -0.0000250482     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9997623789
 <SCF>:     TOTDOSEF    33.7353102070  TOTDOSEFX   33.7353102070

 <CHRDNS>:  TOTNOS       8.9997623789  DQ          -0.0002376211
 <CHRDNS>:  TOTDOS      33.7353102070  TOTDOSX     33.7353102070


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00023762 els.
 E_F CORRECTION      0.00000704
 NEW FERMI ENERGY    0.69786046


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484    0.0008  -0.0001  -0.00000  0.00000    -0.32 s      0.04
  p    1.7510   1.5391    0.0028  -0.0010   0.00021  0.00000     0.01 ns     0.00
  d    1.8094   0.3404   -0.0025  -0.0000  -0.00095 -0.00002    -0.00 cor    0.04
  f    0.3863   0.0605   -0.0008   0.0000  -0.00026 -0.00000   -0.00
 sum   4.1416   2.9884    0.0002  -0.0012  -0.00100 -0.00002    -0.31 v+c   -0.27
 E_band         1.28206868 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601    0.0005  -0.0004  -0.00000  0.00000    -1.74 s      1.20
  p    2.7370   0.6867   -0.0118  -0.0009   0.00035 -0.00001     0.00 ns    -0.01
  d   15.2117   2.5969   -0.0618  -0.0082   0.00645 -0.00004     0.02 cor    1.19
  f    0.4132   0.0671   -0.0009   0.0000  -0.00026 -0.00000   -0.00
 sum  18.5899   3.9108   -0.0740  -0.0094   0.00654 -0.00004    -1.72 v+c   -0.53
 E_band         2.19096546 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.6020    0.0006  -0.0007  -0.00000  0.00000    -3.50 s      4.04
  p    2.5969   0.7500   -0.0081  -0.0015   0.00033  0.00000     0.02 ns    -0.02
  d   18.6449   3.5880    0.0063  -0.0314   0.00140  0.00047     0.24 cor    4.02
  f    0.3968   0.0639   -0.0009   0.0000  -0.00026 -0.00000   -0.00
 sum  21.8629   5.0040   -0.0021  -0.0335   0.00147  0.00047    -3.25 v+c    0.77
 E_band         2.83925446 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330    0.0004   0.0003  -0.00000 -0.00000     2.08 s     -5.13
  p    2.5595   0.7869   -0.0101   0.0000   0.00038 -0.00001    -0.01 ns     0.02
  d   19.9926   4.6036   -0.1106   0.0402   0.02549 -0.00046    -0.34 cor   -5.11
  f    0.3813   0.0610   -0.0007   0.0000  -0.00024 -0.00000   -0.00
 sum  23.1597   6.0846   -0.1210   0.0405   0.02563 -0.00047     1.72 v+c   -3.39
 E_band         3.48420552 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0010  -0.0001  -0.00000  0.00000    -0.09 s      0.04
  p    1.7382   1.5400    0.0030  -0.0009   0.00015  0.00001     0.01 ns     0.00
  d    1.8834   0.3470   -0.0052  -0.0002  -0.00073 -0.00002     0.00 cor    0.04
  f    0.3842   0.0609   -0.0014  -0.0001  -0.00021 -0.00000    0.00
 sum   4.2170   2.9949   -0.0025  -0.0013  -0.00079 -0.00002    -0.08 v+c   -0.04
 E_band         1.27906955 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0008  -0.0003  -0.00000  0.00000    -1.57 s      1.16
  p    2.6450   0.6959   -0.0088  -0.0009   0.00028 -0.00000     0.01 ns    -0.01
  d   14.5036   2.5954   -0.0075  -0.0077   0.00368  0.00001     0.02 cor    1.15
  f    0.4142   0.0674   -0.0014  -0.0001  -0.00022 -0.00000    0.00
 sum  17.7982   3.9171   -0.0169  -0.0090   0.00374  0.00000    -1.54 v+c   -0.39
 E_band         2.18376428 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0009  -0.0006  -0.00000  0.00000    -3.24 s      3.93
  p    2.5155   0.7582   -0.0057  -0.0015   0.00025  0.00000     0.02 ns    -0.02
  d   18.4382   3.5874    0.0472  -0.0290  -0.00060  0.00044     0.22 cor    3.91
  f    0.3975   0.0643   -0.0015  -0.0001  -0.00021 -0.00000    0.00
 sum  21.5843   5.0098    0.0410  -0.0312  -0.00056  0.00044    -3.00 v+c    0.91
 E_band         2.83089303 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0006   0.0007  -0.00000 -0.00000     4.12 s     -8.29
  p    2.4849   0.7938   -0.0085   0.0005   0.00032 -0.00001    -0.02 ns     0.04
  d   20.5747   4.6050   -0.1102   0.0716   0.03702 -0.00083    -0.61 cor   -8.25
  f    0.3819   0.0614   -0.0011  -0.0000  -0.00020 -0.00000    0.00
 sum  23.6774   6.0905   -0.1192   0.0727   0.03714 -0.00084     3.49 v+c   -4.76
 E_band         3.47784734 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7353   9.0000             0.0068           -0.00012
 E_band         4.89190365 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988382885607235     
 <SCF>:   QEL    21.910829773541561     
 <SCF>:   QEL    23.003981323057261     
 <SCF>:   QEL    24.084610344662387     
 <SCF>:   QEL    12.994872455557994     
 <SCF>:   QEL    21.917083717475879     
 <SCF>:   QEL    23.009776281108408     
 <SCF>:   QEL    24.090492586921961     

          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  12.98838  -0.01162   0.00000    1  -0.00115   0.00080
       2   721  22  21.91083  -0.08917   0.00000    1  -0.00115   0.00080
       3   721  23  23.00398   0.00398   0.00000    1  -0.00115   0.00080
       4   721  24  24.08461   0.08461   0.00000    1  -0.00115   0.00080
       5   721  13  12.99487  -0.00513  -0.00000    2   0.00115  -0.00080
       6   721  22  21.91708  -0.08292   0.00000    2   0.00115  -0.00080
       7   721  23  23.00978   0.00978   0.00000    2   0.00115  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00115  -0.00080

     total energy       -3090.29817248

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750635
 *******************************************************************************

     rms-error for type  1:  V =  1.1512D-03     B =  4.5273D-04
     rms-error for type  2:  V =  6.3676D-04     B =  1.4683D-03
     rms-error for type  3:  V =  8.1574D-04     B =  2.3521D-03
     rms-error for type  4:  V =  9.4404D-04     B =  1.2894D-03
     rms-error for type  5:  V =  1.0285D-03     B =  4.1916D-04
     rms-error for type  6:  V =  5.5718D-04     B =  1.4707D-03
     rms-error for type  7:  V =  9.0366D-04     B =  2.5553D-03
     rms-error for type  8:  V =  7.5583D-04     B =  1.3087D-03
     iter.  31     average:  V =  1.1512D-03     B =  2.5553D-03

     execution time for last iteration        11.101 sec


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


 *******************************************************************************
  31 ERR 0.115E-02 0.256E-02 EF  0.69786  0.00001 D  33.735 M   0.0068  -0.0001
     ETOT      -3090.29817248    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  =  -1.648

          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    -109.396187     2     2    core     -
          Al     1  13   2  s  1/2      -6.757016     2     4    core     -
          Al     1  13   2  p  1/2      -4.000175
          Al     1  13   2  p  3/2      -3.967839     6    10    core     -

          Ti     2  22   1  s  1/2    -355.635671     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146567     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702388
          Ti     2  22   2  p  3/2     -31.279388     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381069     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696474
          Ti     2  22   3  p  3/2      -1.648303     6    18    core     -

          V      3  23   1  s  1/2    -392.043305     2     2    core     -
          V      3  23   2  s  1/2     -42.998286     2     4    core     -
          V      3  23   2  p  1/2     -36.122685
          V      3  23   2  p  3/2     -35.602389     6    10    core     -
          V      3  23   3  s  1/2      -3.943028     2    12    core     -
          V      3  23   3  p  1/2      -2.086387
          V      3  23   3  p  3/2      -2.024901     6    18    core     -

          Cr     4  24   1  s  1/2    -430.212741     2     2    core     -
          Cr     4  24   2  s  1/2     -48.056591     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744986
          Cr     4  24   2  p  3/2     -40.111380     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464261
          Cr     4  24   3  p  3/2      -2.387519     6    18    core     -

          Al     5  13   1  s  1/2    -109.399468     2     2    core     -
          Al     5  13   2  s  1/2      -6.759462     2     4    core     -
          Al     5  13   2  p  1/2      -4.002649
          Al     5  13   2  p  3/2      -3.970309     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638893     2     2    core     -
          Ti     6  22   2  s  1/2     -38.150102     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705888
          Ti     6  22   2  p  3/2     -31.282889     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383743     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698920
          Ti     6  22   3  p  3/2      -1.650727     6    18    core     -

          V      7  23   1  s  1/2    -392.046432     2     2    core     -
          V      7  23   2  s  1/2     -43.001523     2     4    core     -
          V      7  23   2  p  1/2     -36.125908
          V      7  23   2  p  3/2     -35.605612     6    10    core     -
          V      7  23   3  s  1/2      -3.945703     2    12    core     -
          V      7  23   3  p  1/2      -2.088905
          V      7  23   3  p  3/2      -2.027400     6    18    core     -

          Cr     8  24   1  s  1/2    -430.214801     2     2    core     -
          Cr     8  24   2  s  1/2     -48.058540     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746943
          Cr     8  24   2  p  3/2     -40.113336     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496538     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465910
          Cr     8  24   3  p  3/2      -2.389158     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    -109.39619358      -345273.433    -0.997
   1   1s1/2  1/2  -1   2    -109.39618051       345273.468     0.997
                                                      0.034    -0.000

   1   2s1/2 -1/2  -1  12      -6.75702395       -23342.754    -1.000
   1   2s1/2  1/2  -1   3      -6.75700757        23342.760     1.000
                                                      0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.96784962        -3545.242    -1.000
   1   2p3/2 -1/2  -2   3      -3.96784273        -1182.380    -0.333
   1   2p1/2 -1/2   1   5      -4.00017161        -6006.852     0.332
   1   2p3/2  1/2  -2   3      -3.96783585         1181.118     0.334
   1   2p1/2  1/2   1   3      -4.00017849         6008.110    -0.334
   1   2p3/2  3/2  -2   3      -3.96782897         3545.247     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


          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    -355.63567382     -1761355.548    -0.992
   2   1s1/2  1/2  -1   2    -355.63566783      1761355.590     0.992
                                                      0.042    -0.000

   2   2s1/2 -1/2  -1   8     -38.14668049      -154129.828    -0.999
   2   2s1/2  1/2  -1   3     -38.14645404       154131.047     0.999
                                                      1.219    -0.000

   2   2p3/2 -3/2  -2  10     -31.27947837       -25846.358    -0.998
   2   2p3/2 -1/2  -2   3     -31.27941791        -8618.583    -0.332
   2   2p1/2 -1/2   1   5     -31.70235836       -45065.087     0.332
   2   2p3/2  1/2  -2   3     -31.27935746         8612.395     0.333
   2   2p1/2  1/2   1   3     -31.70241766        45071.066    -0.332
   2   2p3/2  3/2  -2   3     -31.27929703        25846.564     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.38140711       -21236.772    -1.000
   2   3s1/2  1/2  -1   3      -3.38073077        21236.659     1.000
                                                     -0.113     0.000

   2   3p3/2 -3/2  -2  14      -1.64864009        -2969.965    -1.000
   2   3p3/2 -1/2  -2   4      -1.64841342        -1001.882    -0.321
   2   3p1/2 -1/2   1   5      -1.69636323        -5181.324     0.321
   2   3p3/2  1/2  -2   3      -1.64818888          978.561     0.346
   2   3p1/2  1/2   1   3      -1.69658797         5204.663    -0.345
   2   3p3/2  3/2  -2   3      -1.64796640         2969.941     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.140
                                      (S)             1.149
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000581

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04330812     -2023734.260    -0.991
   3   1s1/2  1/2  -1   2    -392.04330163      2023734.410     0.991
                                                      0.150    -0.000

   3   2s1/2 -1/2  -1   7     -42.99878704      -180156.519    -0.998
   3   2s1/2  1/2  -1   3     -42.99778502       180162.046     0.998
                                                      5.526    -0.000

   3   2p3/2 -3/2  -2   9     -35.60278357       -30275.869    -0.998
   3   2p3/2 -1/2  -2   3     -35.60252015       -10104.973    -0.331
   3   2p1/2 -1/2   1   5     -36.12255687       -53001.498     0.330
   3   2p3/2  1/2  -2   3     -35.60225699        10079.308     0.334
   3   2p1/2  1/2   1   3     -36.12281456        53026.216    -0.333
   3   2p3/2  3/2  -2   3     -35.60199409        30276.803     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.94433276       -25400.260    -1.000
   3   3s1/2  1/2  -1   3      -3.94172371        25398.518     1.000
                                                     -1.743     0.000

   3   3p3/2 -3/2  -2  14      -2.02617825        -3602.188    -1.000
   3   3p3/2 -1/2  -2   4      -2.02530262        -1245.301    -0.295
   3   3p1/2 -1/2   1   5      -2.08598425        -6281.980     0.295
   3   3p3/2  1/2  -2   4      -2.02445162         1161.117     0.369
   3   3p1/2  1/2   1   4      -2.08683777         6366.556    -0.369
   3   3p3/2  3/2  -2   3      -2.02362329         3601.788     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.913
                                      (S)             3.934
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000747

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21274197     -2312162.302    -0.990
   4   1s1/2  1/2  -1   1    -430.21274062      2312162.076     0.990
                                                     -0.226     0.000

   4   2s1/2 -1/2  -1   7     -48.05582980      -209116.377    -0.998
   4   2s1/2  1/2  -1   3     -48.05735191       209107.815     0.998
                                                     -8.563     0.000

   4   2p3/2 -3/2  -2   9     -40.11078555       -35187.927    -0.998
   4   2p3/2 -1/2  -2   3     -40.11118126       -11710.674    -0.334
   4   2p1/2 -1/2   1   5     -40.74518030       -61901.932     0.333
   4   2p3/2  1/2  -2   3     -40.11157745        11747.564     0.331
   4   2p1/2  1/2   1   3     -40.74479301        61866.508    -0.330
   4   2p3/2  3/2  -2   3     -40.11197412        35186.482     0.998
                                                      0.022     0.000

   4   3s1/2 -1/2  -1  11      -4.49303293       -29943.586    -1.000
   4   3s1/2  1/2  -1   3      -4.49657160        29947.685     1.000
                                                      4.099    -0.000

   4   3p3/2 -3/2  -2  14      -2.38580698        -4285.465    -1.000
   4   3p3/2 -1/2  -2   4      -2.38691488        -1378.290    -0.372
   4   3p1/2 -1/2   1   5      -2.46486819        -7615.719     0.372
   4   3p3/2  1/2  -2   4      -2.38805535         1486.016     0.293
   4   3p1/2  1/2   1   4      -2.46372181         7507.060    -0.292
   4   3p3/2  3/2  -2   3      -2.38923146         4286.395     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -4.669
                                      (S)            -4.690
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000330

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39947332      -345273.925    -0.997
   5   1s1/2  1/2  -1   2    -109.39946259       345273.957     0.997
                                                      0.033    -0.000

   5   2s1/2 -1/2  -1  12      -6.75946943       -23344.525    -1.000
   5   2s1/2  1/2  -1   3      -6.75945549        23344.533     1.000
                                                      0.008    -0.000

   5   2p3/2 -3/2  -2  18      -3.97031815        -3545.666    -1.000
   5   2p3/2 -1/2  -2   3      -3.97031222        -1182.433    -0.333
   5   2p1/2 -1/2   1   5      -4.00264622        -6007.652     0.332
   5   2p3/2  1/2  -2   3      -3.97030629         1181.347     0.334
   5   2p1/2  1/2   1   3      -4.00265213         6008.734    -0.333
   5   2p3/2  3/2  -2   3      -3.97030037         3545.671     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    -355.63889617     -1761355.291    -0.992
   6   1s1/2  1/2  -1   2    -355.63889023      1761355.335     0.992
                                                      0.043    -0.000

   6   2s1/2 -1/2  -1   8     -38.15020983      -154129.667    -0.999
   6   2s1/2  1/2  -1   3     -38.14999394       154130.829     0.999
                                                      1.162    -0.000

   6   2p3/2 -3/2  -2  10     -31.28297583       -25846.277    -0.998
   6   2p3/2 -1/2  -2   3     -31.28291814        -8618.412    -0.332
   6   2p1/2 -1/2   1   5     -31.70585963       -45065.070     0.332
   6   2p3/2  1/2  -2   3     -31.28286046         8612.508     0.333
   6   2p1/2  1/2   1   3     -31.70591621        45070.776    -0.332
   6   2p3/2  3/2  -2   3     -31.28280280        25846.473     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.38406623       -21241.584    -1.000
   6   3s1/2  1/2  -1   3      -3.38341981        21241.485     1.000
                                                     -0.099     0.000

   6   3p3/2 -3/2  -2  14      -1.65104957        -2971.070    -1.000
   6   3p3/2 -1/2  -2   4      -1.65083275        -1001.727    -0.321
   6   3p1/2 -1/2   1   5      -1.69881451        -5183.738     0.321
   6   3p3/2  1/2  -2   3      -1.65061788          979.413     0.345
   6   3p1/2  1/2   1   3      -1.69902954         5206.065    -0.345
   6   3p3/2  3/2  -2   3      -1.65040490         2971.050     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.099
                                      (S)             1.107
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000559

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04643484     -2023734.272    -0.991
   7   1s1/2  1/2  -1   2    -392.04642913      2023734.419     0.991
                                                      0.146    -0.000

   7   2s1/2 -1/2  -1   7     -43.00200842      -180156.568    -0.998
   7   2s1/2  1/2  -1   3     -43.00103701       180161.931     0.998
                                                      5.363    -0.000

   7   2p3/2 -3/2  -2   9     -35.60599441       -30275.853    -0.998
   7   2p3/2 -1/2  -2   3     -35.60573911       -10104.566    -0.331
   7   2p1/2 -1/2   1   5     -36.12578318       -53001.826     0.330
   7   2p3/2  1/2  -2   3     -35.60548405        10079.691     0.334
   7   2p1/2  1/2   1   3     -36.12603293        53025.782    -0.333
   7   2p3/2  3/2  -2   3     -35.60522923        30276.759     0.998
                                                     -0.012    -0.000

   7   3s1/2 -1/2  -1  10      -3.94696719       -25403.897    -1.000
   7   3s1/2  1/2  -1   3      -3.94443858        25402.194     1.000
                                                     -1.703     0.000

   7   3p3/2 -3/2  -2  14      -2.02863844        -3603.071    -1.000
   7   3p3/2 -1/2  -2   4      -2.02779058        -1244.139    -0.297
   7   3p1/2 -1/2   1   5      -2.08851385        -6284.956     0.297
   7   3p3/2  1/2  -2   4      -2.02696581         1162.561     0.368
   7   3p1/2  1/2   1   4      -2.08934107         6366.915    -0.368
   7   3p3/2  3/2  -2   3      -2.02616236         3602.682     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.787
                                      (S)             3.807
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000710

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21479851     -2312162.744    -0.990
   8   1s1/2  1/2  -1   2    -430.21480309      2312162.359     0.990
                                                     -0.385     0.000

   8   2s1/2 -1/2  -1   7     -48.05730171      -209119.174    -0.998
   8   2s1/2  1/2  -1   3     -48.05977879       209105.300     0.998
                                                    -13.874     0.000

   8   2p3/2 -3/2  -2   9     -40.11236751       -35188.411    -0.998
   8   2p3/2 -1/2  -2   3     -40.11301192       -11699.153    -0.335
   8   2p1/2 -1/2   1   5     -40.74726007       -61913.073     0.334
   8   2p3/2  1/2  -2   3     -40.11365761        11759.277     0.330
   8   2p1/2  1/2   1   3     -40.74662878        61855.326    -0.329
   8   2p3/2  3/2  -2   3     -40.11430460        35186.069     0.998
                                                      0.035     0.000

   8   3s1/2 -1/2  -1  11      -4.49364759       -29944.334    -1.000
   8   3s1/2  1/2  -1   3      -4.49942903        29950.724     1.000
                                                      6.390    -0.000

   8   3p3/2 -3/2  -2  14      -2.38635520        -4285.712    -1.000
   8   3p3/2 -1/2  -2   4      -2.38813443        -1349.921    -0.396
   8   3p1/2 -1/2   1   5      -2.46693825        -7645.370     0.396
   8   3p3/2  1/2  -2   4      -2.38999829         1526.470     0.266
   8   3p1/2  1/2   1   4      -2.46506519         7467.372    -0.266
   8   3p3/2  3/2  -2   3      -2.39196013         4287.160     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -7.833
                                      (S)            -7.868
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000555


 *******************************************************************************
                                <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       -0.0318352995
                  INT       -0.0318352995     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000506795
                  INT       -0.0000506795     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000012601
                  INT       -0.0000012601     RAT   1.0000000000
 IT   2  charge   DNS       -0.0393039888
                  INT       -0.0393039888     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003892834
                  INT       -0.0003892834     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000188866
                  INT       -0.0000188866     RAT   1.0000000000
 IT   3  charge   DNS       -0.0198059666
                  INT       -0.0198059666     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011337006
                  INT       -0.0011337006     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000243544
                  INT        0.0000243544     RAT   1.0000000000
 IT   4  charge   DNS        0.0014075731
                  INT        0.0014075731     RAT   1.0000000000
 IT   4  spin     DNS        0.0001790807
                  INT        0.0001790807     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000025697
                  INT        0.0000025697     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320025717
                  INT       -0.0320025717     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000484055
                  INT       -0.0000484055     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000018967
                  INT       -0.0000018967     RAT   1.0000000000
 IT   6  charge   DNS       -0.0420098055
                  INT       -0.0420098055     RAT   1.0000000000
 IT   6  spin     DNS       -0.0004107662
                  INT       -0.0004107662     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000101789
                  INT       -0.0000101789     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251720006
                  INT       -0.0251720006     RAT   1.0000000000
 IT   7  spin     DNS       -0.0009201678
                  INT       -0.0009201678     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000185688
                  INT        0.0000185688     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039570795
                  INT       -0.0039570795     RAT   1.0000000000
 IT   8  spin     DNS        0.0012110866
                  INT        0.0012110866     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000235885
                  INT       -0.0000235885     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000803160
 <SCF>:     TOTDOSEF    33.7323957742  TOTDOSEFX   33.7323957742

 <CHRDNS>:  TOTNOS       9.0000803160  DQ           0.0000803160
 <CHRDNS>:  TOTDOS      33.7323957742  TOTDOSX     33.7323957742


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00008032 els.
 E_F CORRECTION     -0.00000238
 NEW FERMI ENERGY    0.69785807


  33 E= 0.6979 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484    0.0008  -0.0001  -0.00000  0.00000    -0.28 s      0.04
  p    1.7507   1.5391    0.0030  -0.0010   0.00020  0.00000     0.01 ns     0.00
  d    1.8094   0.3404   -0.0023  -0.0001  -0.00089 -0.00002    -0.00 cor    0.04
  f    0.3862   0.0605   -0.0007   0.0000  -0.00024 -0.00000   -0.00
 sum   4.1413   2.9884    0.0007  -0.0011  -0.00094 -0.00002    -0.27 v+c   -0.23
 E_band         1.28206295 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601    0.0005  -0.0003  -0.00000  0.00000    -1.63 s      1.15
  p    2.7367   0.6867   -0.0105  -0.0008   0.00033 -0.00000     0.00 ns    -0.01
  d   15.2110   2.5969   -0.0584  -0.0078   0.00619 -0.00003     0.02 cor    1.14
  f    0.4131   0.0671   -0.0007   0.0000  -0.00025 -0.00000   -0.00
 sum  18.5888   3.9108   -0.0692  -0.0090   0.00627 -0.00004    -1.61 v+c   -0.47
 E_band         2.19095653 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020    0.0006  -0.0006  -0.00000  0.00000    -3.36 s      3.93
  p    2.5965   0.7500   -0.0071  -0.0014   0.00031  0.00000     0.02 ns    -0.02
  d   18.6432   3.5880    0.0070  -0.0304   0.00116  0.00046     0.23 cor    3.91
  f    0.3967   0.0639   -0.0008   0.0000  -0.00024 -0.00000   -0.00
 sum  21.8608   5.0040   -0.0003  -0.0325   0.00123  0.00046    -3.11 v+c    0.80
 E_band         2.83924807 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330    0.0004   0.0003  -0.00000 -0.00000     1.89 s     -4.69
  p    2.5591   0.7869   -0.0089  -0.0000   0.00036 -0.00001    -0.01 ns     0.02
  d   19.9902   4.6036   -0.0998   0.0366   0.02351 -0.00042    -0.31 cor   -4.67
  f    0.3813   0.0610   -0.0006   0.0000  -0.00023 -0.00000   -0.00
 sum  23.1568   6.0846   -0.1089   0.0369   0.02364 -0.00043     1.57 v+c   -3.10
 E_band         3.48420686 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0010  -0.0001  -0.00000  0.00000    -0.04 s      0.04
  p    1.7379   1.5400    0.0032  -0.0009   0.00014  0.00000     0.01 ns     0.00
  d    1.8834   0.3470   -0.0049  -0.0002  -0.00066 -0.00002     0.00 cor    0.04
  f    0.3841   0.0609   -0.0012  -0.0001  -0.00019 -0.00000    0.00
 sum   4.2167   2.9949   -0.0020  -0.0012  -0.00072 -0.00002    -0.04 v+c    0.00
 E_band         1.27906121 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0008  -0.0003  -0.00000  0.00000    -1.47 s      1.11
  p    2.6446   0.6959   -0.0076  -0.0009   0.00026 -0.00000     0.01 ns    -0.01
  d   14.5029   2.5953   -0.0035  -0.0072   0.00340  0.00001     0.02 cor    1.10
  f    0.4141   0.0674   -0.0013  -0.0001  -0.00020 -0.00000    0.00
 sum  17.7971   3.9171   -0.0115  -0.0085   0.00346  0.00001    -1.44 v+c   -0.34
 E_band         2.18375220 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0009  -0.0006  -0.00000  0.00000    -3.09 s      3.81
  p    2.5151   0.7582   -0.0047  -0.0015   0.00023  0.00000     0.02 ns    -0.02
  d   18.4368   3.5874    0.0491  -0.0279  -0.00082  0.00043     0.21 cor    3.79
  f    0.3975   0.0643   -0.0013  -0.0001  -0.00020 -0.00000    0.00
 sum  21.5824   5.0098    0.0440  -0.0300  -0.00078  0.00043    -2.86 v+c    0.93
 E_band         2.83088312 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6979 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0007   0.0006  -0.00000 -0.00000     3.95 s     -7.87
  p    2.4845   0.7937   -0.0073   0.0004   0.00029 -0.00001    -0.02 ns     0.03
  d   20.5730   4.6050   -0.1022   0.0682   0.03511 -0.00079    -0.58 cor   -7.83
  f    0.3819   0.0614   -0.0010  -0.0000  -0.00018 -0.00000    0.00
 sum  23.6753   6.0905   -0.1100   0.0692   0.03522 -0.00080     3.35 v+c   -4.48
 E_band         3.47785274 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7324   9.0000             0.0059           -0.00010
 E_band         4.89189246 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988383853820419     
 <SCF>:   QEL    21.910820427652244     
 <SCF>:   QEL    23.003985489883984     
 <SCF>:   QEL    24.084622158743716     
 <SCF>:   QEL    12.994863431791623     
 <SCF>:   QEL    21.917071445616408     
 <SCF>:   QEL    23.009776618983228     
 <SCF>:   QEL    24.090505294314951     

          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  12.98838  -0.01162  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918   0.00000    1  -0.00114   0.00080
       3   721  23  23.00399   0.00399   0.00000    1  -0.00114   0.00080
       4   721  24  24.08462   0.08462   0.00000    1  -0.00114   0.00080
       5   721  13  12.99486  -0.00514   0.00000    2   0.00114  -0.00080
       6   721  22  21.91707  -0.08293   0.00000    2   0.00114  -0.00080
       7   721  23  23.00978   0.00978  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09051   0.09051  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29817358

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750635
 *******************************************************************************

     rms-error for type  1:  V =  1.0500D-03     B =  4.3714D-04
     rms-error for type  2:  V =  4.7230D-04     B =  1.4393D-03
     rms-error for type  3:  V =  7.5790D-04     B =  2.3264D-03
     rms-error for type  4:  V =  1.0105D-03     B =  1.1866D-03
     rms-error for type  5:  V =  9.5203D-04     B =  4.0599D-04
     rms-error for type  6:  V =  4.1507D-04     B =  1.4361D-03
     rms-error for type  7:  V =  8.4142D-04     B =  2.5254D-03
     rms-error for type  8:  V =  8.5928D-04     B =  1.2146D-03
     iter.  32     average:  V =  1.0500D-03     B =  2.5254D-03

     execution time for last iteration        11.098 sec


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


 *******************************************************************************
  32 ERR 0.105E-02 0.253E-02 EF  0.69786 -0.00000 D  33.732 M   0.0059  -0.0001
     ETOT      -3090.29817358    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  =  -1.648

          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    -109.396017     2     2    core     -
          Al     1  13   2  s  1/2      -6.756928     2     4    core     -
          Al     1  13   2  p  1/2      -4.000094
          Al     1  13   2  p  3/2      -3.967759     6    10    core     -

          Ti     2  22   1  s  1/2    -355.635004     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146378     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702145
          Ti     2  22   2  p  3/2     -31.279148     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381092     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696491
          Ti     2  22   3  p  3/2      -1.648321     6    18    core     -

          V      3  23   1  s  1/2    -392.042308     2     2    core     -
          V      3  23   2  s  1/2     -42.997871     2     4    core     -
          V      3  23   2  p  1/2     -36.122199
          V      3  23   2  p  3/2     -35.601908     6    10    core     -
          V      3  23   3  s  1/2      -3.943015     2    12    core     -
          V      3  23   3  p  1/2      -2.086376
          V      3  23   3  p  3/2      -2.024890     6    18    core     -

          Cr     4  24   1  s  1/2    -430.211067     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055947     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744210
          Cr     4  24   2  p  3/2     -40.110614     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494794     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464249
          Cr     4  24   3  p  3/2      -2.387509     6    18    core     -

          Al     5  13   1  s  1/2    -109.399257     2     2    core     -
          Al     5  13   2  s  1/2      -6.759334     2     4    core     -
          Al     5  13   2  p  1/2      -4.002529
          Al     5  13   2  p  3/2      -3.970189     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638259     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149924     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705659
          Ti     6  22   2  p  3/2     -31.282664     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383762     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698935
          Ti     6  22   3  p  3/2      -1.650742     6    18    core     -

          V      7  23   1  s  1/2    -392.045490     2     2    core     -
          V      7  23   2  s  1/2     -43.001137     2     4    core     -
          V      7  23   2  p  1/2     -36.125454
          V      7  23   2  p  3/2     -35.605163     6    10    core     -
          V      7  23   3  s  1/2      -3.945691     2    12    core     -
          V      7  23   3  p  1/2      -2.088895
          V      7  23   3  p  3/2      -2.027391     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213187     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057939     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746213
          Cr     8  24   2  p  3/2     -40.112615     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496538     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465905
          Cr     8  24   3  p  3/2      -2.389153     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    -109.39602018      -345273.167    -0.997
   1   1s1/2  1/2  -1   2    -109.39601468       345273.186     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.75693122       -23342.785    -1.000
   1   2s1/2  1/2  -1   2      -6.75692388        23342.789     1.000
                                                      0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.96776341        -3545.242    -1.000
   1   2p3/2 -1/2  -2   3      -3.96776027        -1182.036    -0.333
   1   2p1/2 -1/2   1   5      -4.00009287        -6007.193     0.333
   1   2p3/2  1/2  -2   3      -3.96775713         1181.460     0.333
   1   2p1/2  1/2   1   3      -4.00009600         6007.767    -0.333
   1   2p3/2  3/2  -2   2      -3.96775399         3545.245     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.024
                                      (S)             0.024
  *********************************************************


          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    -355.63500688     -1761354.847    -0.992
   2   1s1/2  1/2  -1   2    -355.63500197      1761354.884     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.14645704      -154129.140    -0.999
   2   2s1/2  1/2  -1   3     -38.14629963       154129.984     0.999
                                                      0.844    -0.000

   2   2p3/2 -3/2  -2  10     -31.27921153       -25846.188    -0.998
   2   2p3/2 -1/2  -2   3     -31.27916936        -8617.579    -0.333
   2   2p1/2 -1/2   1   5     -31.70212420       -45065.642     0.332
   2   2p3/2  1/2  -2   3     -31.27912720         8613.263     0.333
   2   2p1/2  1/2   1   3     -31.70216557        45069.814    -0.332
   2   2p3/2  3/2  -2   2     -31.27908506        25846.331     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.38132717       -21236.807    -1.000
   2   3s1/2  1/2  -1   3      -3.38085620        21236.732     1.000
                                                     -0.076     0.000

   2   3p3/2 -3/2  -2  14      -1.64855571        -2969.972    -1.000
   2   3p3/2 -1/2  -2   4      -1.64839816         -998.231    -0.325
   2   3p1/2 -1/2   1   5      -1.69641404        -5185.002     0.324
   2   3p3/2  1/2  -2   3      -1.64824163          981.976     0.342
   2   3p1/2  1/2   1   3      -1.69657068         5201.268    -0.342
   2   3p3/2  3/2  -2   3      -1.64808612         2969.957     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.799
                                      (S)             0.805
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000415

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04231056     -2023733.413    -0.991
   3   1s1/2  1/2  -1   2    -392.04230627      2023733.536     0.991
                                                      0.123    -0.000

   3   2s1/2 -1/2  -1   7     -42.99827545      -180155.826    -0.998
   3   2s1/2  1/2  -1   3     -42.99746585       180160.298     0.998
                                                      4.472    -0.000

   3   2p3/2 -3/2  -2   9     -35.60222674       -30275.687    -0.998
   3   2p3/2 -1/2  -2   3     -35.60201404       -10102.404    -0.332
   3   2p1/2 -1/2   1   5     -36.12209548       -53003.415     0.331
   3   2p3/2  1/2  -2   3     -35.60180150        10081.677     0.334
   3   2p1/2  1/2   1   3     -36.12230358        53023.376    -0.333
   3   2p3/2  3/2  -2   3     -35.60158914        30276.442     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.94406834       -25399.782    -1.000
   3   3s1/2  1/2  -1   3      -3.94196101        25398.358     1.000
                                                     -1.424     0.000

   3   3p3/2 -3/2  -2  14      -2.02592184        -3602.087    -1.000
   3   3p3/2 -1/2  -2   4      -2.02521855        -1236.283    -0.303
   3   3p1/2 -1/2   1   5      -2.08604644        -6290.900     0.303
   3   3p3/2  1/2  -2   4      -2.02453120         1168.321     0.363
   3   3p1/2  1/2   1   4      -2.08673584         6359.181    -0.362
   3   3p3/2  3/2  -2   3      -2.02385875         3601.760     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.155
                                      (S)             3.171
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000602

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21106771     -2312160.771    -0.990
   4   1s1/2  1/2  -1   2    -430.21106624      2312160.664     0.990
                                                     -0.107     0.000

   4   2s1/2 -1/2  -1   7     -48.05556662      -209111.984    -0.998
   4   2s1/2  1/2  -1   3     -48.05632644       209107.709     0.998
                                                     -4.275     0.000

   4   2p3/2 -3/2  -2   9     -40.11031740       -35187.062    -0.998
   4   2p3/2 -1/2  -2   3     -40.11051493       -11719.711    -0.333
   4   2p1/2 -1/2   1   5     -40.74430682       -61892.216     0.332
   4   2p3/2  1/2  -2   3     -40.11071259        11738.115     0.332
   4   2p1/2  1/2   1   3     -40.74411360        61874.545    -0.331
   4   2p3/2  3/2  -2   3     -40.11091036        35186.340     0.998
                                                      0.011     0.000

   4   3s1/2 -1/2  -1  11      -4.49391182       -29944.283    -1.000
   4   3s1/2  1/2  -1   3      -4.49567599        29946.334     1.000
                                                      2.051    -0.000

   4   3p3/2 -3/2  -2  14      -2.38665554        -4285.630    -1.000
   4   3p3/2 -1/2  -2   4      -2.38721597        -1402.668    -0.353
   4   3p1/2 -1/2   1   5      -2.46454347        -7590.967     0.353
   4   3p3/2  1/2  -2   3      -2.38778469         1456.319     0.313
   4   3p1/2  1/2   1   3      -2.46397179         7536.848    -0.313
   4   3p3/2  3/2  -2   3      -2.38836207         4286.098     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -2.320
                                      (S)            -2.330
  *********************************************************


          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    -109.39925870      -345273.657    -0.997
   5   1s1/2  1/2  -1   2    -109.39925573       345273.676     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933645       -23344.548    -1.000
   5   2s1/2  1/2  -1   2      -6.75933168        23344.555     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019185        -3545.665    -1.000
   5   2p3/2 -1/2  -2   3      -3.97018970        -1182.085    -0.333
   5   2p1/2 -1/2   1   5      -4.00252744        -6007.993     0.333
   5   2p3/2  1/2  -2   3      -3.97018756         1181.692     0.333
   5   2p1/2  1/2   1   3      -4.00252958         6008.383    -0.333
   5   2p3/2  3/2  -2   2      -3.97018542         3545.667     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.025
  *********************************************************


          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    -355.63826187     -1761354.614    -0.992
   6   1s1/2  1/2  -1   2    -355.63825674      1761354.652     0.992
                                                      0.038    -0.000

   6   2s1/2 -1/2  -1   8     -38.14999524      -154129.036    -0.999
   6   2s1/2  1/2  -1   3     -38.14985346       154129.794     0.999
                                                      0.758    -0.000

   6   2p3/2 -3/2  -2  10     -31.28272091       -25846.119    -0.998
   6   2p3/2 -1/2  -2   3     -31.28268282        -8617.345    -0.333
   6   2p1/2 -1/2   1   5     -31.70564016       -45065.706     0.332
   6   2p3/2  1/2  -2   3     -31.28264474         8613.446     0.333
   6   2p1/2  1/2   1   3     -31.70567754        45069.476    -0.332
   6   2p3/2  3/2  -2   2     -31.28260666        25846.247     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.38397518       -21241.621    -1.000
   6   3s1/2  1/2  -1   3      -3.38354877        21241.566     1.000
                                                     -0.055     0.000

   6   3p3/2 -3/2  -2  14      -1.65095475        -2971.076    -1.000
   6   3p3/2 -1/2  -2   4      -1.65081181         -997.829    -0.325
   6   3p1/2 -1/2   1   5      -1.69886439        -5187.664     0.325
   6   3p3/2  1/2  -2   3      -1.65066972          983.075     0.341
   6   3p1/2  1/2   1   3      -1.69900656         5202.421    -0.341
   6   3p3/2  3/2  -2   3      -1.65052847         2971.067     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.736
                                      (S)             0.741
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000389

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04549222     -2023733.458    -0.991
   7   1s1/2  1/2  -1   2    -392.04548860      2023733.573     0.991
                                                      0.115    -0.000

   7   2s1/2 -1/2  -1   7     -43.00151194      -180156.013    -0.998
   7   2s1/2  1/2  -1   3     -43.00076130       180160.165     0.998
                                                      4.152    -0.000

   7   2p3/2 -3/2  -2   9     -35.60545894       -30275.697    -0.998
   7   2p3/2 -1/2  -2   3     -35.60526177       -10101.639    -0.332
   7   2p1/2 -1/2   1   5     -36.12535813       -53004.115     0.331
   7   2p3/2  1/2  -2   3     -35.60506475        10082.425     0.334
   7   2p1/2  1/2   1   3     -36.12555104        53022.618    -0.333
   7   2p3/2  3/2  -2   3     -35.60486787        30276.398     0.998
                                                     -0.009    -0.000

   7   3s1/2 -1/2  -1  10      -3.94666764       -25403.433    -1.000
   7   3s1/2  1/2  -1   3      -3.94471381        25402.102     1.000
                                                     -1.330     0.000

   7   3p3/2 -3/2  -2  14      -2.02834732        -3602.972    -1.000
   7   3p3/2 -1/2  -2   4      -2.02769628        -1233.871    -0.305
   7   3p1/2 -1/2   1   5      -2.08858828        -6295.146     0.305
   7   3p3/2  1/2  -2   4      -2.02705891         1170.864     0.360
   7   3p1/2  1/2   1   4      -2.08922756         6358.451    -0.360
   7   3p3/2  3/2  -2   3      -2.02643438         3602.668     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.921
                                      (S)             2.937
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000550

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21318525     -2312161.234    -0.990
   8   1s1/2  1/2  -1   2    -430.21318969      2312160.965     0.990
                                                     -0.269     0.000

   8   2s1/2 -1/2  -1   7     -48.05706730      -209114.914    -0.998
   8   2s1/2  1/2  -1   3     -48.05881018       209105.170     0.998
                                                     -9.744     0.000

   8   2p3/2 -3/2  -2   9     -40.11193372       -35187.571    -0.998
   8   2p3/2 -1/2  -2   3     -40.11238755       -11707.824    -0.335
   8   2p1/2 -1/2   1   5     -40.74643542       -61903.733     0.333
   8   2p3/2  1/2  -2   3     -40.11284202        11750.142     0.331
   8   2p1/2  1/2   1   3     -40.74599107        61863.084    -0.330
   8   2p3/2  3/2  -2   3     -40.11329713        35185.925     0.998
                                                      0.025     0.000

   8   3s1/2 -1/2  -1  11      -4.49450152       -29945.079    -1.000
   8   3s1/2  1/2  -1   3      -4.49857368        29949.498     1.000
                                                      4.419    -0.000

   8   3p3/2 -3/2  -2  14      -2.38717822        -4285.886    -1.000
   8   3p3/2 -1/2  -2   4      -2.38845033        -1371.322    -0.378
   8   3p1/2 -1/2   1   5      -2.46661113        -7623.640     0.378
   8   3p3/2  1/2  -2   4      -2.38976547         1495.605     0.286
   8   3p1/2  1/2   1   4      -2.46528963         7498.355    -0.286
   8   3p3/2  3/2  -2   3      -2.39112829         4286.888     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -5.570
                                      (S)            -5.595
  *********************************************************


          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       -0.0318356298
                  INT       -0.0318356298     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000310014
                  INT       -0.0000310014     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000010905
                  INT       -0.0000010905     RAT   1.0000000000
 IT   2  charge   DNS       -0.0392981869
                  INT       -0.0392981869     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002621363
                  INT       -0.0002621363     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000110362
                  INT       -0.0000110362     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197973183
                  INT       -0.0197973183     RAT   1.0000000000
 IT   3  spin     DNS       -0.0008596741
                  INT       -0.0008596741     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000243041
                  INT        0.0000243041     RAT   1.0000000000
 IT   4  charge   DNS        0.0014158517
                  INT        0.0014158517     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000279044
                  INT       -0.0000279044     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000057484
                  INT        0.0000057484     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320022958
                  INT       -0.0320022958     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000296376
                  INT       -0.0000296376     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000015426
                  INT       -0.0000015426     RAT   1.0000000000
 IT   6  charge   DNS       -0.0420084378
                  INT       -0.0420084378     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002831350
                  INT       -0.0002831350     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000027924
                  INT       -0.0000027924     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251678130
                  INT       -0.0251678130     RAT   1.0000000000
 IT   7  spin     DNS       -0.0006126516
                  INT       -0.0006126516     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000167206
                  INT        0.0000167206     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039482451
                  INT       -0.0039482451     RAT   1.0000000000
 IT   8  spin     DNS        0.0009944336
                  INT        0.0009944336     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000162264
                  INT       -0.0000162264     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0003581704
 <SCF>:     TOTDOSEF    33.7304651179  TOTDOSEFX   33.7304651179

 <CHRDNS>:  TOTNOS       9.0003581704  DQ           0.0003581704
 <CHRDNS>:  TOTDOS      33.7304651179  TOTDOSX     33.7304651179


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00035817 els.
 E_F CORRECTION     -0.00001062
 NEW FERMI ENERGY    0.69784746


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484    0.0005  -0.0001  -0.00000  0.00000    -0.11 s      0.02
  p    1.7505   1.5391    0.0034  -0.0006   0.00013  0.00000     0.00 ns     0.00
  d    1.8095   0.3404   -0.0009  -0.0001  -0.00057 -0.00002     0.00 cor    0.02
  f    0.3862   0.0605   -0.0002   0.0000  -0.00016 -0.00000   -0.00
 sum   4.1412   2.9884    0.0029  -0.0007  -0.00060 -0.00002    -0.10 v+c   -0.08
 E_band         1.28204015 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601    0.0004  -0.0002  -0.00000  0.00000    -1.04 s      0.81
  p    2.7365   0.6866   -0.0048  -0.0006   0.00022 -0.00000     0.00 ns    -0.01
  d   15.2112   2.5969   -0.0422  -0.0053   0.00467 -0.00001     0.01 cor    0.80
  f    0.4131   0.0671   -0.0002   0.0000  -0.00017 -0.00000   -0.00
 sum  18.5888   3.9108   -0.0467  -0.0062   0.00473 -0.00002    -1.02 v+c   -0.22
 E_band         2.19092061 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020    0.0005  -0.0005  -0.00000  0.00000    -2.51 s      3.17
  p    2.5963   0.7500   -0.0022  -0.0011   0.00020  0.00000     0.01 ns    -0.02
  d   18.6417   3.5881    0.0057  -0.0240   0.00013  0.00039     0.19 cor    3.15
  f    0.3967   0.0639   -0.0002  -0.0000  -0.00016 -0.00000   -0.00
 sum  21.8591   5.0040    0.0038  -0.0255   0.00017  0.00039    -2.31 v+c    0.84
 E_band         2.83923537 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330    0.0004   0.0001  -0.00000 -0.00000     0.90 s     -2.33
  p    2.5590   0.7869   -0.0034  -0.0002   0.00023 -0.00001    -0.01 ns     0.01
  d   19.9868   4.6037   -0.0450   0.0174   0.01275 -0.00019    -0.14 cor   -2.32
  f    0.3813   0.0610   -0.0001   0.0000  -0.00015 -0.00000   -0.00
 sum  23.1533   6.0846   -0.0482   0.0174   0.01283 -0.00020     0.75 v+c   -1.57
 E_band         3.48419631 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0007   0.0000  -0.00000 -0.00000     0.15 s      0.02
  p    1.7378   1.5400    0.0036  -0.0005   0.00007  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0032  -0.0003  -0.00031 -0.00001     0.00 cor    0.02
  f    0.3841   0.0609   -0.0007  -0.0001  -0.00011 -0.00000    0.00
 sum   4.2165   2.9948    0.0005  -0.0008  -0.00035 -0.00001     0.16 v+c    0.19
 E_band         1.27902300 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0008  -0.0002  -0.00000  0.00000    -0.87 s      0.74
  p    2.6445   0.6959   -0.0021  -0.0007   0.00015  0.00000     0.01 ns    -0.01
  d   14.5028   2.5954    0.0162  -0.0047   0.00184  0.00003     0.02 cor    0.74
  f    0.4141   0.0674   -0.0007  -0.0001  -0.00011 -0.00000    0.00
 sum  17.7968   3.9170    0.0142  -0.0057   0.00188  0.00003    -0.84 v+c   -0.11
 E_band         2.18370131 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0009  -0.0004  -0.00000  0.00000    -2.19 s      2.94
  p    2.5149   0.7582   -0.0000  -0.0011   0.00013  0.00001     0.02 ns    -0.02
  d   18.4358   3.5874    0.0551  -0.0206  -0.00178  0.00034     0.17 cor    2.92
  f    0.3975   0.0643   -0.0008  -0.0001  -0.00011 -0.00000    0.00
 sum  21.5812   5.0098    0.0552  -0.0222  -0.00176  0.00035    -2.00 v+c    0.92
 E_band         2.83086093 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0006   0.0005  -0.00000 -0.00000     3.02 s     -5.59
  p    2.4844   0.7937   -0.0021   0.0003   0.00017 -0.00001    -0.01 ns     0.02
  d   20.5725   4.6051   -0.0623   0.0494   0.02461 -0.00055    -0.41 cor   -5.57
  f    0.3818   0.0614   -0.0005  -0.0001  -0.00010 -0.00000    0.00
 sum  23.6747   6.0905   -0.0643   0.0501   0.02468 -0.00056     2.59 v+c   -2.98
 E_band         3.47786507 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7305   9.0000             0.0016           -0.00001
 E_band         4.89184716 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988398669942828     
 <SCF>:   QEL    21.910778701451285     
 <SCF>:   QEL    23.004032541679372     
 <SCF>:   QEL    24.084635634802783     
 <SCF>:   QEL    12.994820089021992     
 <SCF>:   QEL    21.917018063698464     
 <SCF>:   QEL    23.009819201680493     
 <SCF>:   QEL    24.090521164218885     

          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  12.98840  -0.01160   0.00000    1  -0.00113   0.00079
       2   721  22  21.91078  -0.08922  -0.00000    1  -0.00113   0.00079
       3   721  23  23.00403   0.00403  -0.00000    1  -0.00113   0.00079
       4   721  24  24.08464   0.08464   0.00000    1  -0.00113   0.00079
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00113  -0.00079
       6   721  22  21.91702  -0.08298   0.00000    2   0.00113  -0.00079
       7   721  23  23.00982   0.00982   0.00000    2   0.00113  -0.00079
       8   721  24  24.09052   0.09052   0.00000    2   0.00113  -0.00079

     total energy       -3090.29817806

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750632
 *******************************************************************************

     rms-error for type  1:  V =  2.3575D-04     B =  3.2110D-04
     rms-error for type  2:  V =  7.4335D-04     B =  1.1693D-03
     rms-error for type  3:  V =  1.4685D-04     B =  2.0305D-03
     rms-error for type  4:  V =  7.5577D-04     B =  6.9008D-04
     rms-error for type  5:  V =  2.9068D-04     B =  3.0712D-04
     rms-error for type  6:  V =  5.7732D-04     B =  1.1318D-03
     rms-error for type  7:  V =  1.0761D-04     B =  2.1951D-03
     rms-error for type  8:  V =  7.6739D-04     B =  7.6554D-04
     iter.  33     average:  V =  7.6739D-04     B =  2.1951D-03

     execution time for last iteration        11.102 sec


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


 *******************************************************************************
  33 ERR 0.767E-03 0.220E-02 EF  0.69785 -0.00001 D  33.730 M   0.0016  -0.0000
     ETOT      -3090.29817806    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  =  -1.648

          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    -109.395945     2     2    core     -
          Al     1  13   2  s  1/2      -6.756882     2     4    core     -
          Al     1  13   2  p  1/2      -4.000053
          Al     1  13   2  p  3/2      -3.967718     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634742     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146304     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702049
          Ti     2  22   2  p  3/2     -31.279054     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381103     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696501
          Ti     2  22   3  p  3/2      -1.648330     6    18    core     -

          V      3  23   1  s  1/2    -392.041937     2     2    core     -
          V      3  23   2  s  1/2     -42.997722     2     4    core     -
          V      3  23   2  p  1/2     -36.122023
          V      3  23   2  p  3/2     -35.601734     6    10    core     -
          V      3  23   3  s  1/2      -3.943014     2    12    core     -
          V      3  23   3  p  1/2      -2.086375
          V      3  23   3  p  3/2      -2.024890     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210448     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055723     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743936
          Cr     4  24   2  p  3/2     -40.110344     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494795     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464248
          Cr     4  24   3  p  3/2      -2.387508     6    18    core     -

          Al     5  13   1  s  1/2    -109.399177     2     2    core     -
          Al     5  13   2  s  1/2      -6.759279     2     4    core     -
          Al     5  13   2  p  1/2      -4.002478
          Al     5  13   2  p  3/2      -3.970138     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638012     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149857     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705572
          Ti     6  22   2  p  3/2     -31.282578     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383773     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698944
          Ti     6  22   3  p  3/2      -1.650751     6    18    core     -

          V      7  23   1  s  1/2    -392.045141     2     2    core     -
          V      7  23   2  s  1/2     -43.001000     2     4    core     -
          V      7  23   2  p  1/2     -36.125292
          V      7  23   2  p  3/2     -35.605003     6    10    core     -
          V      7  23   3  s  1/2      -3.945691     2    12    core     -
          V      7  23   3  p  1/2      -2.088895
          V      7  23   3  p  3/2      -2.027391     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212591     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057732     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745956
          Cr     8  24   2  p  3/2     -40.112363     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496542     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465907
          Cr     8  24   3  p  3/2      -2.389155     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    -109.39594626      -345273.053    -0.997
   1   1s1/2  1/2  -1   2    -109.39594423       345273.066     0.997
                                                      0.012    -0.000

   1   2s1/2 -1/2  -1  12      -6.75688382       -23342.804    -1.000
   1   2s1/2  1/2  -1   2      -6.75688062        23342.808     1.000
                                                      0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96771966        -3545.244    -1.000
   1   2p3/2 -1/2  -2   3      -3.96771824        -1181.879    -0.333
   1   2p1/2 -1/2   1   5      -4.00005256        -6007.352     0.333
   1   2p3/2  1/2  -2   3      -3.96771682         1181.618     0.333
   1   2p1/2  1/2   1   3      -4.00005397         6007.612    -0.333
   1   2p3/2  3/2  -2   2      -3.96771539         3545.245     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.016
  *********************************************************


          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    -355.63474386     -1761354.567    -0.992
   2   1s1/2  1/2  -1   2    -355.63473952      1761354.600     0.992
                                                      0.034    -0.000

   2   2s1/2 -1/2  -1   8     -38.14636612      -154128.882    -0.999
   2   2s1/2  1/2  -1   3     -38.14624240       154129.544     0.999
                                                      0.662    -0.000

   2   2p3/2 -3/2  -2  10     -31.27910417       -25846.124    -0.998
   2   2p3/2 -1/2  -2   3     -31.27907093        -8617.095    -0.333
   2   2p1/2 -1/2   1   5     -31.70203314       -45065.945     0.332
   2   2p3/2  1/2  -2   3     -31.27903771         8613.693     0.333
   2   2p1/2  1/2   1   3     -31.70206575        45069.234    -0.332
   2   2p3/2  3/2  -2   2     -31.27900449        25846.235     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.38128834       -21236.818    -1.000
   2   3s1/2  1/2  -1   3      -3.38091764        21236.759     1.000
                                                     -0.058     0.000

   2   3p3/2 -3/2  -2  14      -1.64851538        -2969.974    -1.000
   2   3p3/2 -1/2  -2   4      -1.64839144         -996.463    -0.326
   2   3p1/2 -1/2   1   5      -1.69643984        -5186.779     0.326
   2   3p3/2  1/2  -2   3      -1.64826814          983.659     0.340
   2   3p1/2  1/2   1   3      -1.69656323         5199.591    -0.340
   2   3p3/2  3/2  -2   3      -1.64814547         2969.963     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.632
                                      (S)             0.637
  *********************************************************


          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    -392.04193845     -2023733.084    -0.991
   3   1s1/2  1/2  -1   2    -392.04193522      2023733.193     0.991
                                                      0.109    -0.000

   3   2s1/2 -1/2  -1   7     -42.99807773      -180155.626    -0.998
   3   2s1/2  1/2  -1   3     -42.99736546       180159.565     0.998
                                                      3.939    -0.000

   3   2p3/2 -3/2  -2   9     -35.60201437       -30275.628    -0.998
   3   2p3/2 -1/2  -2   3     -35.60182731       -10101.116    -0.332
   3   2p1/2 -1/2   1   5     -36.12193203       -53004.442     0.331
   3   2p3/2  1/2  -2   3     -35.60164039        10082.886     0.334
   3   2p1/2  1/2   1   3     -36.12211506        53021.998    -0.333
   3   2p3/2  3/2  -2   3     -35.60145359        30276.294     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.94394082       -25399.603    -1.000
   3   3s1/2  1/2  -1   3      -3.94208723        25398.342     1.000
                                                     -1.261     0.000

   3   3p3/2 -3/2  -2  14      -2.02579749        -3602.049    -1.000
   3   3p3/2 -1/2  -2   4      -2.02518065        -1231.800    -0.307
   3   3p1/2 -1/2   1   5      -2.08608410        -6295.359     0.306
   3   3p3/2  1/2  -2   4      -2.02457610         1172.038     0.359
   3   3p1/2  1/2   1   4      -2.08669048         6355.404    -0.359
   3   3p3/2  3/2  -2   3      -2.02398312         3601.759     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.771
                                      (S)             2.786
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000528

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21044853     -2312160.175    -0.990
   4   1s1/2  1/2  -1   2    -430.21044700      2312160.125     0.990
                                                     -0.051     0.000

   4   2s1/2 -1/2  -1   7     -48.05552247      -209110.117    -0.998
   4   2s1/2  1/2  -1   3     -48.05592328       209107.861     0.998
                                                     -2.256     0.000

   4   2p3/2 -3/2  -2   9     -40.11018746       -35186.700    -0.998
   4   2p3/2 -1/2  -2   3     -40.11029158       -11723.991    -0.333
   4   2p1/2 -1/2   1   5     -40.74398696       -61887.709     0.332
   4   2p3/2  1/2  -2   3     -40.11039573        11733.689     0.332
   4   2p1/2  1/2   1   3     -40.74388516        61878.399    -0.331
   4   2p3/2  3/2  -2   3     -40.11049991        35186.318     0.998
                                                      0.006     0.000

   4   3s1/2 -1/2  -1  11      -4.49433113       -29944.707    -1.000
   4   3s1/2  1/2  -1   3      -4.49525982        29945.795     1.000
                                                      1.087    -0.000

   4   3p3/2 -3/2  -2  14      -2.38705948        -4285.727    -1.000
   4   3p3/2 -1/2  -2   4      -2.38735637        -1414.750    -0.344
   4   3p1/2 -1/2   1   5      -2.46440116        -7578.749     0.343
   4   3p3/2  1/2  -2   3      -2.38765558         1442.968     0.323
   4   3p1/2  1/2   1   3      -2.46410037         7550.281    -0.323
   4   3p3/2  3/2  -2   3      -2.38795716         4285.976     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -1.214
                                      (S)            -1.219
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000079

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39917671      -345273.545    -0.997
   5   1s1/2  1/2  -1   2    -109.39917728       345273.557     0.997
                                                      0.012    -0.000

   5   2s1/2 -1/2  -1  12      -6.75927955       -23344.568    -1.000
   5   2s1/2  1/2  -1   2      -6.75927899        23344.573     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.97013876        -3545.666    -1.000
   5   2p3/2 -1/2  -2   3      -3.97013835        -1181.926    -0.333
   5   2p1/2 -1/2   1   6      -4.00247783        -6008.154     0.333
   5   2p3/2  1/2  -2   3      -3.97013795         1181.852     0.333
   5   2p1/2  1/2   1   3      -4.00247823         6008.226    -0.333
   5   2p3/2  3/2  -2   2      -3.97013754         3545.667     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:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63801462     -1761354.343    -0.992
   6   1s1/2  1/2  -1   2    -355.63800993      1761354.378     0.992
                                                      0.035    -0.000

   6   2s1/2 -1/2  -1   8     -38.14991028      -154128.803    -0.999
   6   2s1/2  1/2  -1   3     -38.14980444       154129.365     0.999
                                                      0.562    -0.000

   6   2p3/2 -3/2  -2  10     -31.28262081       -25846.060    -0.998
   6   2p3/2 -1/2  -2   3     -31.28259223        -8616.832    -0.333
   6   2p1/2 -1/2   1   5     -31.70555758       -45066.045     0.332
   6   2p3/2  1/2  -2   3     -31.28256365         8613.906     0.333
   6   2p1/2  1/2   1   3     -31.70558563        45068.875    -0.332
   6   2p3/2  3/2  -2   2     -31.28253507        25846.154     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.38393251       -21241.637    -1.000
   6   3s1/2  1/2  -1   3      -3.38361287        21241.603     1.000
                                                     -0.034     0.000

   6   3p3/2 -3/2  -2  14      -1.65091070        -2971.078    -1.000
   6   3p3/2 -1/2  -2   4      -1.65080347         -995.954    -0.327
   6   3p1/2 -1/2   1   5      -1.69889075        -5189.550     0.327
   6   3p3/2  1/2  -2   3      -1.65069672          984.871     0.339
   6   3p1/2  1/2   1   3      -1.69899754         5200.634    -0.339
   6   3p3/2  3/2  -2   3      -1.65059043         2971.075     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.559
                                      (S)             0.563
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000306

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04514251     -2023733.141    -0.991
   7   1s1/2  1/2  -1   2    -392.04513989      2023733.241     0.991
                                                      0.100    -0.000

   7   2s1/2 -1/2  -1   7     -43.00131977      -180155.876    -0.998
   7   2s1/2  1/2  -1   3     -43.00068055       180159.416     0.998
                                                      3.540    -0.000

   7   2p3/2 -3/2  -2   9     -35.60525488       -30275.650    -0.998
   7   2p3/2 -1/2  -2   3     -35.60508704       -10100.174    -0.332
   7   2p1/2 -1/2   1   5     -36.12521040       -53005.323     0.331
   7   2p3/2  1/2  -2   3     -35.60491930        10083.816     0.334
   7   2p1/2  1/2   1   3     -36.12537463        53021.076    -0.333
   7   2p3/2  3/2  -2   3     -35.60475166        30276.248     0.998
                                                     -0.008    -0.000

   7   3s1/2 -1/2  -1  10      -3.94652278       -25403.260    -1.000
   7   3s1/2  1/2  -1   3      -3.94485898        25402.118     1.000
                                                     -1.141     0.000

   7   3p3/2 -3/2  -2  14      -2.02820577        -3602.934    -1.000
   7   3p3/2 -1/2  -2   4      -2.02765315        -1228.791    -0.309
   7   3p1/2 -1/2   1   5      -2.08863231        -6300.213     0.309
   7   3p3/2  1/2  -2   4      -2.02711039         1175.148     0.356
   7   3p1/2  1/2   1   4      -2.08917670         6354.111    -0.356
   7   3p3/2  3/2  -2   3      -2.02657698         3602.674     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.485
                                      (S)             2.498
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000469

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21258879     -2312160.645    -0.990
   8   1s1/2  1/2  -1   2    -430.21259315      2312160.431     0.990
                                                     -0.215     0.000

   8   2s1/2 -1/2  -1   7     -48.05703391      -209113.099    -0.998
   8   2s1/2  1/2  -1   3     -48.05842957       209105.308     0.998
                                                     -7.791     0.000

   8   2p3/2 -3/2  -2   9     -40.11181669       -35187.218    -0.998
   8   2p3/2 -1/2  -2   3     -40.11218032       -11711.947    -0.334
   8   2p1/2 -1/2   1   5     -40.74613451       -61899.384     0.333
   8   2p3/2  1/2  -2   3     -40.11254436        11745.845     0.331
   8   2p1/2  1/2   1   3     -40.74577857        61866.822    -0.330
   8   2p3/2  3/2  -2   3     -40.11290880        35185.902     0.998
                                                      0.020     0.000

   8   3s1/2 -1/2  -1  11      -4.49491040       -29945.523    -1.000
   8   3s1/2  1/2  -1   3      -4.49817446        29949.010     1.000
                                                      3.487    -0.000

   8   3p3/2 -3/2  -2  14      -2.38757148        -4285.987    -1.000
   8   3p3/2 -1/2  -2   4      -2.38859861        -1381.984    -0.369
   8   3p1/2 -1/2   1   5      -2.46646620        -7612.860     0.369
   8   3p3/2  1/2  -2   4      -2.38965371         1481.611     0.296
   8   3p1/2  1/2   1   4      -2.46540607         7512.443    -0.296
   8   3p3/2  3/2  -2   3      -2.39073918         4286.778     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.500
                                      (S)            -4.520
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000320


 *******************************************************************************
                                <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       -0.0318349905
                  INT       -0.0318349905     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000217874
                  INT       -0.0000217874     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000009936
                  INT       -0.0000009936     RAT   0.9999999999
 IT   2  charge   DNS       -0.0392997114
                  INT       -0.0392997114     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002005027
                  INT       -0.0002005027     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000074633
                  INT       -0.0000074633     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197960892
                  INT       -0.0197960892     RAT   1.0000000000
 IT   3  spin     DNS       -0.0007265233
                  INT       -0.0007265233     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000239848
                  INT        0.0000239848     RAT   1.0000000000
 IT   4  charge   DNS        0.0014190749
                  INT        0.0014190749     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001265043
                  INT       -0.0001265043     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000071361
                  INT        0.0000071361     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320015696
                  INT       -0.0320015696     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000208046
                  INT       -0.0000208046     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000013589
                  INT       -0.0000013589     RAT   1.0000000000
 IT   6  charge   DNS       -0.0420107785
                  INT       -0.0420107785     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002218204
                  INT       -0.0002218204     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000005847
                  INT        0.0000005847     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251676847
                  INT       -0.0251676847     RAT   1.0000000000
 IT   7  spin     DNS       -0.0004639778
                  INT       -0.0004639778     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000155476
                  INT        0.0000155476     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039443943
                  INT       -0.0039443943     RAT   1.0000000000
 IT   8  spin     DNS        0.0008898076
                  INT        0.0008898076     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000128518
                  INT       -0.0000128518     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0001901404
 <SCF>:     TOTDOSEF    33.7326847057  TOTDOSEFX   33.7326847057

 <CHRDNS>:  TOTNOS       9.0001901404  DQ           0.0001901404
 <CHRDNS>:  TOTDOS      33.7326847057  TOTDOSX     33.7326847057


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00019014 els.
 E_F CORRECTION     -0.00000564
 NEW FERMI ENERGY    0.69784182


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484    0.0004  -0.0000  -0.00000  0.00000    -0.03 s      0.02
  p    1.7507   1.5391    0.0036  -0.0004   0.00010  0.00000     0.00 ns     0.00
  d    1.8095   0.3404   -0.0002  -0.0001  -0.00041 -0.00001     0.00 cor    0.02
  f    0.3863   0.0605    0.0001   0.0000  -0.00012 -0.00000   -0.00
 sum   4.1414   2.9884    0.0038  -0.0005  -0.00044 -0.00001    -0.03 v+c   -0.01
 E_band         1.28202595 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601    0.0004  -0.0002  -0.00000  0.00000    -0.76 s      0.64
  p    2.7368   0.6866   -0.0022  -0.0005   0.00017 -0.00000     0.00 ns    -0.00
  d   15.2121   2.5969   -0.0348  -0.0041   0.00395 -0.00000     0.01 cor    0.63
  f    0.4131   0.0671    0.0001   0.0000  -0.00013 -0.00000   -0.00
 sum  18.5900   3.9108   -0.0365  -0.0048   0.00399 -0.00001    -0.75 v+c   -0.11
 E_band         2.19091724 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020    0.0004  -0.0004  -0.00000  0.00000    -2.10 s      2.79
  p    2.5966   0.7500   -0.0000  -0.0009   0.00015  0.00000     0.01 ns    -0.01
  d   18.6427   3.5881    0.0044  -0.0208  -0.00031  0.00036     0.17 cor    2.77
  f    0.3968   0.0639    0.0000  -0.0000  -0.00013 -0.00000   -0.00
 sum  21.8604   5.0041    0.0049  -0.0221  -0.00029  0.00036    -1.92 v+c    0.85
 E_band         2.83923335 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330    0.0003   0.0001  -0.00000 -0.00000     0.43 s     -1.22
  p    2.5593   0.7869   -0.0009  -0.0002   0.00017 -0.00000    -0.00 ns     0.01
  d   19.9876   4.6037   -0.0197   0.0084   0.00767 -0.00008    -0.07 cor   -1.21
  f    0.3813   0.0610    0.0001   0.0000  -0.00012 -0.00000   -0.00
 sum  23.1545   6.0846   -0.0201   0.0082   0.00773 -0.00009     0.36 v+c   -0.85
 E_band         3.48416559 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0006   0.0001  -0.00000 -0.00000     0.24 s      0.02
  p    1.7380   1.5400    0.0038  -0.0003   0.00003  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0024  -0.0003  -0.00015 -0.00001     0.00 cor    0.02
  f    0.3841   0.0609   -0.0004  -0.0001  -0.00006 -0.00000    0.00
 sum   4.2168   2.9948    0.0016  -0.0006  -0.00018 -0.00001     0.25 v+c    0.27
 E_band         1.27900660 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0007  -0.0001  -0.00000  0.00000    -0.59 s      0.56
  p    2.6448   0.6959    0.0004  -0.0006   0.00010  0.00000     0.01 ns    -0.00
  d   14.5035   2.5954    0.0252  -0.0034   0.00110  0.00004     0.02 cor    0.56
  f    0.4141   0.0674   -0.0004  -0.0001  -0.00007 -0.00000    0.00
 sum  17.7979   3.9170    0.0259  -0.0043   0.00113  0.00004    -0.56 v+c   -0.00
 E_band         2.18369259 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0008  -0.0003  -0.00000  0.00000    -1.75 s      2.50
  p    2.5152   0.7582    0.0021  -0.0010   0.00008  0.00001     0.02 ns    -0.01
  d   18.4369   3.5874    0.0573  -0.0169  -0.00219  0.00030     0.14 cor    2.48
  f    0.3975   0.0643   -0.0005  -0.0001  -0.00007 -0.00000    0.00
 sum  21.5826   5.0098    0.0597  -0.0183  -0.00218  0.00030    -1.59 v+c    0.90
 E_band         2.83085303 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0006   0.0004  -0.00000 -0.00000     2.57 s     -4.52
  p    2.4847   0.7937    0.0003   0.0002   0.00011 -0.00000    -0.01 ns     0.02
  d   20.5745   4.6051   -0.0438   0.0405   0.01963 -0.00044    -0.33 cor   -4.50
  f    0.3818   0.0614   -0.0003  -0.0001  -0.00006 -0.00000    0.00
 sum  23.6770   6.0905   -0.0432   0.0411   0.01968 -0.00045     2.23 v+c   -2.27
 E_band         3.47784451 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7327   9.0000            -0.0004            0.00004
 E_band         4.89182107 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988399289314257     
 <SCF>:   QEL    21.910790672463129     
 <SCF>:   QEL    23.004063684269514     
 <SCF>:   QEL    24.084602506196084     
 <SCF>:   QEL    12.994813258472025     
 <SCF>:   QEL    21.917025501426920     
 <SCF>:   QEL    23.009843265899104     
 <SCF>:   QEL    24.090485673676575     

          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  12.98840  -0.01160  -0.00000    1  -0.00113   0.00079
       2   721  22  21.91079  -0.08921  -0.00000    1  -0.00113   0.00079
       3   721  23  23.00406   0.00406  -0.00000    1  -0.00113   0.00079
       4   721  24  24.08460   0.08460  -0.00000    1  -0.00113   0.00079
       5   721  13  12.99481  -0.00519  -0.00000    2   0.00113  -0.00079
       6   721  22  21.91703  -0.08297   0.00000    2   0.00113  -0.00079
       7   721  23  23.00984   0.00984  -0.00000    2   0.00113  -0.00079
       8   721  24  24.09049   0.09049  -0.00000    2   0.00113  -0.00079

     total energy       -3090.29817938

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750630
 *******************************************************************************

     rms-error for type  1:  V =  3.0958D-04     B =  2.6995D-04
     rms-error for type  2:  V =  7.4858D-04     B =  1.0273D-03
     rms-error for type  3:  V =  2.6470D-04     B =  1.8659D-03
     rms-error for type  4:  V =  1.8002D-04     B =  4.6347D-04
     rms-error for type  5:  V =  1.1903D-04     B =  2.6495D-04
     rms-error for type  6:  V =  5.4643D-04     B =  9.7517D-04
     rms-error for type  7:  V =  3.4897D-04     B =  2.0126D-03
     rms-error for type  8:  V =  1.6821D-04     B =  5.5650D-04
     iter.  34     average:  V =  7.4858D-04     B =  2.0126D-03

     execution time for last iteration        11.096 sec


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


 *******************************************************************************
  34 ERR 0.749E-03 0.201E-02 EF  0.69784 -0.00001 D  33.733 M  -0.0004   0.0000
     ETOT      -3090.29817938    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  =  -1.648

          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    -109.395871     2     2    core     -
          Al     1  13   2  s  1/2      -6.756840     2     4    core     -
          Al     1  13   2  p  1/2      -4.000014
          Al     1  13   2  p  3/2      -3.967679     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634493     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146223     2     4    core     -
          Ti     2  22   2  p  1/2     -31.701949
          Ti     2  22   2  p  3/2     -31.278955     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381105     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696502
          Ti     2  22   3  p  3/2      -1.648332     6    18    core     -

          V      3  23   1  s  1/2    -392.041604     2     2    core     -
          V      3  23   2  s  1/2     -42.997581     2     4    core     -
          V      3  23   2  p  1/2     -36.121859
          V      3  23   2  p  3/2     -35.601572     6    10    core     -
          V      3  23   3  s  1/2      -3.943008     2    12    core     -
          V      3  23   3  p  1/2      -2.086370
          V      3  23   3  p  3/2      -2.024885     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209884     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055505     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743674
          Cr     4  24   2  p  3/2     -40.110085     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494791     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464243
          Cr     4  24   3  p  3/2      -2.387503     6    18    core     -

          Al     5  13   1  s  1/2    -109.399095     2     2    core     -
          Al     5  13   2  s  1/2      -6.759228     2     4    core     -
          Al     5  13   2  p  1/2      -4.002430
          Al     5  13   2  p  3/2      -3.970090     6    10    core     -

          Ti     6  22   1  s  1/2    -355.637777     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149782     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705478
          Ti     6  22   2  p  3/2     -31.282486     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383775     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698945
          Ti     6  22   3  p  3/2      -1.650752     6    18    core     -

          V      7  23   1  s  1/2    -392.044827     2     2    core     -
          V      7  23   2  s  1/2     -43.000871     2     4    core     -
          V      7  23   2  p  1/2     -36.125141
          V      7  23   2  p  3/2     -35.604853     6    10    core     -
          V      7  23   3  s  1/2      -3.945686     2    12    core     -
          V      7  23   3  p  1/2      -2.088891
          V      7  23   3  p  3/2      -2.027387     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212045     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057527     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745708
          Cr     8  24   2  p  3/2     -40.112118     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496541     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465904
          Cr     8  24   3  p  3/2      -2.389152     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    -109.39587072      -345272.948    -0.997
   1   1s1/2  1/2  -1   2    -109.39587161       345272.954     0.997
                                                      0.006    -0.000

   1   2s1/2 -1/2  -1  12      -6.75683995       -23342.817    -1.000
   1   2s1/2  1/2  -1   2      -6.75684028        23342.819     1.000
                                                      0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96767847        -3545.244    -1.000
   1   2p3/2 -1/2  -2   3      -3.96767852        -1181.744    -0.333
   1   2p1/2 -1/2   1   6      -4.00001430        -6007.486     0.333
   1   2p3/2  1/2  -2   6      -3.96767857         1181.752     0.333
   1   2p1/2  1/2   1   3      -4.00001425         6007.476    -0.333
   1   2p3/2  3/2  -2   2      -3.96767861         3545.244     1.000
                                                      0.000     0.000

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


          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    -355.63449493     -1761354.322    -0.992
   2   1s1/2  1/2  -1   2    -355.63449117      1761354.352     0.992
                                                      0.030    -0.000

   2   2s1/2 -1/2  -1   8     -38.14626829      -154128.655    -0.999
   2   2s1/2  1/2  -1   3     -38.14617703       154129.141     0.999
                                                      0.486    -0.000

   2   2p3/2 -3/2  -2  10     -31.27899188       -25846.067    -0.998
   2   2p3/2 -1/2  -2   3     -31.27896727        -8616.629    -0.333
   2   2p1/2 -1/2   1   5     -31.70193670       -45066.247     0.332
   2   2p3/2  1/2  -2   3     -31.27894266         8614.110     0.333
   2   2p1/2  1/2   1   3     -31.70196085        45068.684    -0.332
   2   2p3/2  3/2  -2   2     -31.27891806        25846.149     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.38124245       -21236.803    -1.000
   2   3s1/2  1/2  -1   3      -3.38096852        21236.762     1.000
                                                     -0.041     0.000

   2   3p3/2 -3/2  -2  14      -1.64846887        -2969.971    -1.000
   2   3p3/2 -1/2  -2   4      -1.64837730         -994.764    -0.328
   2   3p1/2 -1/2   1   5      -1.69645720        -5188.477     0.328
   2   3p3/2  1/2  -2   3      -1.64828609          985.292     0.338
   2   3p1/2  1/2   1   3      -1.69654847         5197.952    -0.338
   2   3p3/2  3/2  -2   3      -1.64819522         2969.964     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.471
                                      (S)             0.474
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000254

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04160474     -2023732.803    -0.991
   3   1s1/2  1/2  -1   2    -392.04160249      2023732.897     0.991
                                                      0.094    -0.000

   3   2s1/2 -1/2  -1   7     -42.99788792      -180155.488    -0.998
   3   2s1/2  1/2  -1   3     -42.99727420       180158.885     0.998
                                                      3.397    -0.000

   3   2p3/2 -3/2  -2   9     -35.60181329       -30275.584    -0.998
   3   2p3/2 -1/2  -2   3     -35.60165217       -10099.819    -0.332
   3   2p1/2 -1/2   1   5     -36.12178074       -53005.506     0.331
   3   2p3/2  1/2  -2   3     -35.60149116        10084.116     0.334
   3   2p1/2  1/2   1   3     -36.12193838        53020.627    -0.333
   3   2p3/2  3/2  -2   3     -35.60133024        30276.158     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.94380657       -25399.420    -1.000
   3   3s1/2  1/2  -1   3      -3.94220988        25398.324     1.000
                                                     -1.095     0.000

   3   3p3/2 -3/2  -2  14      -2.02566676        -3602.009    -1.000
   3   3p3/2 -1/2  -2   4      -2.02513698        -1227.313    -0.310
   3   3p1/2 -1/2   1   5      -2.08611786        -6299.822     0.310
   3   3p3/2  1/2  -2   4      -2.02461626         1175.849     0.356
   3   3p1/2  1/2   1   4      -2.08664015         6351.532    -0.355
   3   3p3/2  3/2  -2   3      -2.02410417         3601.758     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.384
                                      (S)             2.396
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000454

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20988498     -2312159.660    -0.990
   4   1s1/2  1/2  -1   2    -430.20988341      2312159.659     0.990
                                                     -0.001     0.000

   4   2s1/2 -1/2  -1   7     -48.05546384      -209108.458    -0.998
   4   2s1/2  1/2  -1   2     -48.05554602       209107.994     0.998
                                                     -0.464     0.000

   4   2p3/2 -3/2  -2   9     -40.11005298       -35186.379    -0.998
   4   2p3/2 -1/2  -2   3     -40.11007414       -11727.794    -0.333
   4   2p1/2 -1/2   1   5     -40.74368399       -61883.706     0.332
   4   2p3/2  1/2  -2   3     -40.11009531        11729.765     0.333
   4   2p1/2  1/2   1   2     -40.74366331        61881.816    -0.332
   4   2p3/2  3/2  -2   2     -40.11011648        35186.300     0.998
                                                      0.001     0.000

   4   3s1/2 -1/2  -1  11      -4.49469725       -29945.043    -1.000
   4   3s1/2  1/2  -1   3      -4.49488480        29945.272     1.000
                                                      0.229    -0.000

   4   3p3/2 -3/2  -2  14      -2.38741282        -4285.804    -1.000
   4   3p3/2 -1/2  -2   3      -2.38747282        -1425.786    -0.335
   4   3p1/2 -1/2   1   5      -2.46427299        -7567.573     0.335
   4   3p3/2  1/2  -2   3      -2.38753292         1431.454     0.331
   4   3p1/2  1/2   1   3      -2.46421254         7561.850    -0.331
   4   3p3/2  3/2  -2   3      -2.38759312         4285.860     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.235
                                      (S)            -0.237
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000009

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39909291      -345273.440    -0.997
   5   1s1/2  1/2  -1   2    -109.39909648       345273.446     0.997
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1  12      -6.75922602       -23344.580    -1.000
   5   2s1/2  1/2  -1   2      -6.75922905        23344.585     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.97008807        -3545.666    -1.000
   5   2p3/2 -1/2  -2   4      -3.97008915        -1181.789    -0.333
   5   2p1/2 -1/2   1   5      -4.00243011        -6008.289     0.333
   5   2p3/2  1/2  -2   3      -3.97009023         1181.988     0.333
   5   2p1/2  1/2   1   3      -4.00242902         6008.089    -0.333
   5   2p3/2  3/2  -2   2      -3.97009132         3545.667     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    -355.63777922     -1761354.106    -0.992
   6   1s1/2  1/2  -1   2    -355.63777498      1761354.137     0.992
                                                      0.032    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981785      -154128.597    -0.999
   6   2s1/2  1/2  -1   3     -38.14974634       154128.972     0.999
                                                      0.375    -0.000

   6   2p3/2 -3/2  -2  10     -31.28251502       -25846.007    -0.998
   6   2p3/2 -1/2  -2   3     -31.28249553        -8616.344    -0.333
   6   2p1/2 -1/2   1   5     -31.70546863       -45066.376     0.332
   6   2p3/2  1/2  -2   3     -31.28247604         8614.349     0.333
   6   2p1/2  1/2   1   3     -31.70548777        45068.308    -0.332
   6   2p3/2  3/2  -2   2     -31.28245656        25846.070     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.38388336       -21241.628    -1.000
   6   3s1/2  1/2  -1   3      -3.38366588        21241.614     1.000
                                                     -0.015     0.000

   6   3p3/2 -3/2  -2  14      -1.65086100        -2971.075    -1.000
   6   3p3/2 -1/2  -2   4      -1.65078786         -994.169    -0.329
   6   3p1/2 -1/2   1   5      -1.69890847        -5191.337     0.329
   6   3p3/2  1/2  -2   3      -1.65071494          986.598     0.337
   6   3p1/2  1/2   1   3      -1.69898139         5198.903    -0.337
   6   3p3/2  3/2  -2   3      -1.65064224         2971.077     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.390
                                      (S)             0.393
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000226

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04482760     -2023732.869    -0.991
   7   1s1/2  1/2  -1   2    -392.04482588      2023732.952     0.991
                                                      0.084    -0.000

   7   2s1/2 -1/2  -1   7     -43.00113402      -180155.795    -0.998
   7   2s1/2  1/2  -1   3     -43.00060718       180158.717     0.998
                                                      2.922    -0.000

   7   2p3/2 -3/2  -2   9     -35.60506034       -30275.616    -0.998
   7   2p3/2 -1/2  -2   3     -35.60492206       -10098.701    -0.332
   7   2p1/2 -1/2   1   5     -36.12507292       -53006.564     0.331
   7   2p3/2  1/2  -2   3     -35.60478385        10085.223     0.333
   7   2p1/2  1/2   1   3     -36.12520824        53019.543    -0.332
   7   2p3/2  3/2  -2   3     -35.60464571        30276.110     0.998
                                                     -0.006    -0.000

   7   3s1/2 -1/2  -1  10      -3.94637176       -25403.080    -1.000
   7   3s1/2  1/2  -1   3      -3.94500050        25402.131     1.000
                                                     -0.949     0.000

   7   3p3/2 -3/2  -2  14      -2.02805846        -3602.895    -1.000
   7   3p3/2 -1/2  -2   4      -2.02760447        -1223.733    -0.314
   7   3p1/2 -1/2   1   5      -2.08867273        -6305.257     0.313
   7   3p3/2  1/2  -2   3      -2.02715715         1179.531     0.352
   7   3p1/2  1/2   1   3      -2.08912140         6349.671    -0.352
   7   3p3/2  3/2  -2   3      -2.02671621         3602.679     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      2.045
                                      (S)             2.056
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000388

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21204281     -2312160.135    -0.990
   8   1s1/2  1/2  -1   2    -430.21204707      2312159.968     0.990
                                                     -0.166     0.000

   8   2s1/2 -1/2  -1   7     -48.05698437      -209111.477    -0.998
   8   2s1/2  1/2  -1   3     -48.05806972       209105.430     0.998
                                                     -6.047     0.000

   8   2p3/2 -3/2  -2   9     -40.11169285       -35186.903    -0.998
   8   2p3/2 -1/2  -2   3     -40.11197582       -11715.637    -0.334
   8   2p1/2 -1/2   1   5     -40.74584640       -61895.496     0.333
   8   2p3/2  1/2  -2   3     -40.11225903        11742.009     0.331
   8   2p1/2  1/2   1   3     -40.74556947        61870.161    -0.330
   8   2p3/2  3/2  -2   3     -40.11254248        35185.882     0.998
                                                      0.015     0.000

   8   3s1/2 -1/2  -1  11      -4.49526970       -29945.876    -1.000
   8   3s1/2  1/2  -1   3      -4.49781182        29948.528     1.000
                                                      2.651    -0.000

   8   3p3/2 -3/2  -2  14      -2.38791776        -4286.068    -1.000
   8   3p3/2 -1/2  -2   4      -2.38872319        -1391.803    -0.361
   8   3p1/2 -1/2   1   5      -2.46633446        -7602.918     0.361
   8   3p3/2  1/2  -2   4      -2.38954576         1469.427     0.304
   8   3p1/2  1/2   1   4      -2.46550805         7524.692    -0.304
   8   3p3/2  3/2  -2   3      -2.39038662         4286.670     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -3.546
                                      (S)            -3.562
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000252


 *******************************************************************************
                                <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       -0.0318346301
                  INT       -0.0318346301     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000137141
                  INT       -0.0000137141     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000008784
                  INT       -0.0000008784     RAT   1.0000000000
 IT   2  charge   DNS       -0.0393010907
                  INT       -0.0393010907     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001423817
                  INT       -0.0001423817     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000045315
                  INT       -0.0000045315     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197953681
                  INT       -0.0197953681     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006008389
                  INT       -0.0006008389     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000231710
                  INT        0.0000231710     RAT   1.0000000000
 IT   4  charge   DNS        0.0014207970
                  INT        0.0014207970     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002166507
                  INT       -0.0002166507     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000082325
                  INT        0.0000082325     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320011041
                  INT       -0.0320011041     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000129862
                  INT       -0.0000129862     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000011670
                  INT       -0.0000011670     RAT   1.0000000000
 IT   6  charge   DNS       -0.0420131008
                  INT       -0.0420131008     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001649107
                  INT       -0.0001649107     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000033781
                  INT        0.0000033781     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251677205
                  INT       -0.0251677205     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003248270
                  INT       -0.0003248270     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000139527
                  INT        0.0000139527     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039416968
                  INT       -0.0039416968     RAT   1.0000000000
 IT   8  spin     DNS        0.0007919475
                  INT        0.0007919475     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000099594
                  INT       -0.0000099594     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000694312
 <SCF>:     TOTDOSEF    33.7341218934  TOTDOSEFX   33.7341218934

 <CHRDNS>:  TOTNOS       9.0000694312  DQ           0.0000694312
 <CHRDNS>:  TOTDOS      33.7341218934  TOTDOSX     33.7341218934


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00006943 els.
 E_F CORRECTION     -0.00000206
 NEW FERMI ENERGY    0.69783976


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484    0.0003  -0.0000  -0.00000 -0.00000     0.02 s      0.01
  p    1.7508   1.5391    0.0035  -0.0002   0.00007  0.00000     0.00 ns     0.00
  d    1.8096   0.3404    0.0003  -0.0001  -0.00028 -0.00001     0.00 cor    0.01
  f    0.3863   0.0605    0.0003   0.0000  -0.00009 -0.00000   -0.00
 sum   4.1416   2.9884    0.0045  -0.0003  -0.00030 -0.00001     0.03 v+c    0.03
 E_band         1.28202096 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601    0.0003  -0.0001  -0.00000  0.00000    -0.50 s      0.47
  p    2.7370   0.6866   -0.0001  -0.0004   0.00012 -0.00000     0.00 ns    -0.00
  d   15.2126   2.5970   -0.0287  -0.0030   0.00327  0.00000     0.01 cor    0.47
  f    0.4132   0.0671    0.0003   0.0000  -0.00009 -0.00000   -0.00
 sum  18.5908   3.9108   -0.0282  -0.0035   0.00330  0.00000    -0.49 v+c   -0.02
 E_band         2.19091391 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020    0.0004  -0.0003  -0.00000  0.00000    -1.71 s      2.40
  p    2.5968   0.7500    0.0017  -0.0008   0.00010  0.00000     0.01 ns    -0.01
  d   18.6433   3.5881    0.0021  -0.0176  -0.00064  0.00032     0.15 cor    2.38
  f    0.3968   0.0639    0.0002  -0.0000  -0.00009 -0.00000   -0.00
 sum  21.8612   5.0041    0.0044  -0.0187  -0.00062  0.00032    -1.56 v+c    0.83
 E_band         2.83923550 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330    0.0003  -0.0000  -0.00000 -0.00000     0.01 s     -0.24
  p    2.5595   0.7868    0.0011  -0.0003   0.00012 -0.00000     0.00 ns     0.00
  d   19.9879   4.6037    0.0020   0.0003   0.00314  0.00001     0.00 cor   -0.24
  f    0.3813   0.0610    0.0003   0.0000  -0.00009 -0.00000   -0.00
 sum  23.1550   6.0846    0.0037   0.0000   0.00318  0.00001     0.01 v+c   -0.22
 E_band         3.48415930 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0005   0.0001  -0.00000 -0.00000     0.31 s      0.01
  p    1.7381   1.5400    0.0037  -0.0001   0.00000  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0017  -0.0003  -0.00000 -0.00001     0.00 cor    0.01
  f    0.3841   0.0609   -0.0002  -0.0001  -0.00003 -0.00000    0.00
 sum   4.2169   2.9948    0.0024  -0.0004  -0.00003 -0.00001     0.32 v+c    0.33
 E_band         1.27899864 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0007  -0.0001  -0.00000  0.00000    -0.34 s      0.39
  p    2.6450   0.6958    0.0024  -0.0005   0.00006  0.00000     0.01 ns    -0.00
  d   14.5040   2.5954    0.0325  -0.0023   0.00042  0.00005     0.02 cor    0.39
  f    0.4141   0.0674   -0.0002  -0.0001  -0.00003 -0.00000    0.00
 sum  17.7986   3.9170    0.0355  -0.0030   0.00044  0.00005    -0.31 v+c    0.08
 E_band         2.18368260 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0007  -0.0003  -0.00000  0.00000    -1.33 s      2.06
  p    2.5154   0.7582    0.0037  -0.0008   0.00004  0.00001     0.01 ns    -0.01
  d   18.4376   3.5875    0.0584  -0.0134  -0.00249  0.00025     0.12 cor    2.05
  f    0.3975   0.0643   -0.0003  -0.0001  -0.00003 -0.00000    0.00
 sum  21.5835   5.0099    0.0625  -0.0145  -0.00249  0.00026    -1.19 v+c    0.85
 E_band         2.83085496 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0006   0.0004  -0.00000 -0.00000     2.16 s     -3.56
  p    2.4850   0.7937    0.0022   0.0002   0.00006 -0.00000    -0.01 ns     0.02
  d   20.5758   4.6051   -0.0280   0.0325   0.01516 -0.00034    -0.26 cor   -3.55
  f    0.3819   0.0614   -0.0001  -0.0001  -0.00003 -0.00000    0.00
 sum  23.6786   6.0905   -0.0253   0.0330   0.01519 -0.00035     1.90 v+c   -1.65
 E_band         3.47785001 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7341   9.0000            -0.0019            0.00007
 E_band         4.89181522 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988399611350339     
 <SCF>:   QEL    21.910786479635046     
 <SCF>:   QEL    23.004078633779720     
 <SCF>:   QEL    24.084597692277057     
 <SCF>:   QEL    12.994802696195844     
 <SCF>:   QEL    21.917013848483656     
 <SCF>:   QEL    23.009860774803030     
 <SCF>:   QEL    24.090483668801955     

          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  12.98840  -0.01160   0.00000    1  -0.00113   0.00079
       2   721  22  21.91079  -0.08921  -0.00000    1  -0.00113   0.00079
       3   721  23  23.00408   0.00408  -0.00000    1  -0.00113   0.00079
       4   721  24  24.08460   0.08460  -0.00000    1  -0.00113   0.00079
       5   721  13  12.99480  -0.00520  -0.00000    2   0.00113  -0.00079
       6   721  22  21.91701  -0.08299   0.00000    2   0.00113  -0.00079
       7   721  23  23.00986   0.00986  -0.00000    2   0.00113  -0.00079
       8   721  24  24.09048   0.09048   0.00000    2   0.00113  -0.00079

     total energy       -3090.29818031

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750630
 *******************************************************************************

     rms-error for type  1:  V =  5.8320D-04     B =  2.2270D-04
     rms-error for type  2:  V =  9.4292D-04     B =  8.7090D-04
     rms-error for type  3:  V =  4.4541D-04     B =  1.6741D-03
     rms-error for type  4:  V =  1.4810D-04     B =  2.7229D-04
     rms-error for type  5:  V =  3.9551D-04     B =  2.2603D-04
     rms-error for type  6:  V =  7.5849D-04     B =  8.0691D-04
     rms-error for type  7:  V =  6.0392D-04     B =  1.8019D-03
     rms-error for type  8:  V =  1.2846D-04     B =  3.7855D-04
     iter.  35     average:  V =  9.4292D-04     B =  1.8019D-03

     execution time for last iteration        11.104 sec


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


 *******************************************************************************
  35 ERR 0.943E-03 0.180E-02 EF  0.69784 -0.00000 D  33.734 M  -0.0019   0.0001
     ETOT      -3090.29818031    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  =  -1.648

          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    -109.395879     2     2    core     -
          Al     1  13   2  s  1/2      -6.756855     2     4    core     -
          Al     1  13   2  p  1/2      -4.000027
          Al     1  13   2  p  3/2      -3.967691     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634540     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146222     2     4    core     -
          Ti     2  22   2  p  1/2     -31.701953
          Ti     2  22   2  p  3/2     -31.278959     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381098     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696496
          Ti     2  22   3  p  3/2      -1.648326     6    18    core     -

          V      3  23   1  s  1/2    -392.041717     2     2    core     -
          V      3  23   2  s  1/2     -42.997624     2     4    core     -
          V      3  23   2  p  1/2     -36.121911
          V      3  23   2  p  3/2     -35.601622     6    10    core     -
          V      3  23   3  s  1/2      -3.943009     2    12    core     -
          V      3  23   3  p  1/2      -2.086371
          V      3  23   3  p  3/2      -2.024886     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210061     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055560     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743744
          Cr     4  24   2  p  3/2     -40.110153     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494790     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464243
          Cr     4  24   3  p  3/2      -2.387503     6    18    core     -

          Al     5  13   1  s  1/2    -109.399113     2     2    core     -
          Al     5  13   2  s  1/2      -6.759251     2     4    core     -
          Al     5  13   2  p  1/2      -4.002451
          Al     5  13   2  p  3/2      -3.970111     6    10    core     -

          Ti     6  22   1  s  1/2    -355.637823     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149782     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705483
          Ti     6  22   2  p  3/2     -31.282491     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383769     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698940
          Ti     6  22   3  p  3/2      -1.650747     6    18    core     -

          V      7  23   1  s  1/2    -392.044933     2     2    core     -
          V      7  23   2  s  1/2     -43.000910     2     4    core     -
          V      7  23   2  p  1/2     -36.125188
          V      7  23   2  p  3/2     -35.604900     6    10    core     -
          V      7  23   3  s  1/2      -3.945687     2    12    core     -
          V      7  23   3  p  1/2      -2.088891
          V      7  23   3  p  3/2      -2.027388     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212210     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057575     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745770
          Cr     8  24   2  p  3/2     -40.112179     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496539     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465903
          Cr     8  24   3  p  3/2      -2.389151     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    -109.39587923      -345272.965    -0.997
   1   1s1/2  1/2  -1   1    -109.39587938       345272.972     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75685501       -23342.808    -1.000
   1   2s1/2  1/2  -1   2      -6.75685451        23342.810     1.000
                                                      0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96769180        -3545.242    -1.000
   1   2p3/2 -1/2  -2   3      -3.96769152        -1181.773    -0.333
   1   2p1/2 -1/2   1   6      -4.00002694        -6007.452     0.333
   1   2p3/2  1/2  -2   3      -3.96769123         1181.721     0.333
   1   2p1/2  1/2   1   3      -4.00002723         6007.504    -0.333
   1   2p3/2  3/2  -2   2      -3.96769095         3545.242     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    -355.63454202     -1761354.398    -0.992
   2   1s1/2  1/2  -1   2    -355.63453837      1761354.427     0.992
                                                      0.028    -0.000

   2   2s1/2 -1/2  -1   8     -38.14626706      -154128.733    -0.999
   2   2s1/2  1/2  -1   3     -38.14617616       154129.217     0.999
                                                      0.484    -0.000

   2   2p3/2 -3/2  -2  10     -31.27899547       -25846.086    -0.998
   2   2p3/2 -1/2  -2   3     -31.27897098        -8616.629    -0.333
   2   2p1/2 -1/2   1   5     -31.70194087       -45066.286     0.332
   2   2p3/2  1/2  -2   3     -31.27894649         8614.122     0.333
   2   2p1/2  1/2   1   3     -31.70196491        45068.711    -0.332
   2   2p3/2  3/2  -2   2     -31.27892200        25846.167     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.38123420       -21236.761    -1.000
   2   3s1/2  1/2  -1   3      -3.38096163        21236.719     1.000
                                                     -0.042     0.000

   2   3p3/2 -3/2  -2  14      -1.64846213        -2969.962    -1.000
   2   3p3/2 -1/2  -2   4      -1.64837106         -994.736    -0.328
   2   3p1/2 -1/2   1   5      -1.69645129        -5188.487     0.328
   2   3p3/2  1/2  -2   3      -1.64828033          985.314     0.338
   2   3p1/2  1/2   1   3      -1.69654208         5197.913    -0.338
   2   3p3/2  3/2  -2   3      -1.64818994         2969.955     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.467
                                      (S)             0.471
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000250

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04171821     -2023732.910    -0.991
   3   1s1/2  1/2  -1   2    -392.04171589      2023733.002     0.991
                                                      0.092    -0.000

   3   2s1/2 -1/2  -1   7     -42.99792537      -180155.659    -0.998
   3   2s1/2  1/2  -1   3     -42.99732253       180158.995     0.998
                                                      3.336    -0.000

   3   2p3/2 -3/2  -2   9     -35.60185970       -30275.621    -0.998
   3   2p3/2 -1/2  -2   3     -35.60170144       -10099.690    -0.332
   3   2p1/2 -1/2   1   5     -36.12183343       -53005.696     0.331
   3   2p3/2  1/2  -2   3     -35.60154328        10084.266     0.334
   3   2p1/2  1/2   1   3     -36.12198829        53020.549    -0.333
   3   2p3/2  3/2  -2   3     -35.60138521        30276.185     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.94379323       -25399.438    -1.000
   3   3s1/2  1/2  -1   3      -3.94222490        25398.364     1.000
                                                     -1.074     0.000

   3   3p3/2 -3/2  -2  14      -2.02565350        -3602.013    -1.000
   3   3p3/2 -1/2  -2   4      -2.02513328        -1226.825    -0.311
   3   3p1/2 -1/2   1   5      -2.08612290        -6300.325     0.311
   3   3p3/2  1/2  -2   4      -2.02462180         1176.274     0.355
   3   3p1/2  1/2   1   4      -2.08663593         6351.117    -0.355
   3   3p3/2  3/2  -2   3      -2.02411864         3601.766     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.342
                                      (S)             2.354
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000445

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21006134     -2312159.845    -0.990
   4   1s1/2  1/2  -1   2    -430.21005969      2312159.837     0.990
                                                     -0.008     0.000

   4   2s1/2 -1/2  -1   7     -48.05549874      -209108.816    -0.998
   4   2s1/2  1/2  -1   3     -48.05562087       209108.126     0.998
                                                     -0.690     0.000

   4   2p3/2 -3/2  -2   9     -40.11010610       -35186.454    -0.998
   4   2p3/2 -1/2  -2   3     -40.11013766       -11727.329    -0.333
   4   2p1/2 -1/2   1   5     -40.74375893       -61884.270     0.332
   4   2p3/2  1/2  -2   3     -40.11016922        11730.268     0.333
   4   2p1/2  1/2   1   2     -40.74372809        61881.450    -0.331
   4   2p3/2  3/2  -2   2     -40.11020079        35186.337     0.998
                                                      0.002     0.000

   4   3s1/2 -1/2  -1  11      -4.49464982       -29944.994    -1.000
   4   3s1/2  1/2  -1   3      -4.49493065        29945.329     1.000
                                                      0.336    -0.000

   4   3p3/2 -3/2  -2  14      -2.38736753        -4285.794    -1.000
   4   3p3/2 -1/2  -2   3      -2.38745755        -1424.378    -0.336
   4   3p1/2 -1/2   1   5      -2.46428820        -7568.997     0.336
   4   3p3/2  1/2  -2   3      -2.38754778         1432.888     0.330
   4   3p1/2  1/2   1   3      -2.46419747         7560.408    -0.330
   4   3p3/2  3/2  -2   3      -2.38763823         4285.873     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.360
                                      (S)            -0.362
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000018

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39911155      -345273.458    -0.997
   5   1s1/2  1/2  -1   2    -109.39911436       345273.465     0.997
                                                      0.007    -0.000

   5   2s1/2 -1/2  -1  12      -6.75924943       -23344.575    -1.000
   5   2s1/2  1/2  -1   2      -6.75925162        23344.579     1.000
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  18      -3.97010983        -3545.665    -1.000
   5   2p3/2 -1/2  -2   4      -3.97011058        -1181.820    -0.333
   5   2p1/2 -1/2   1   5      -4.00245119        -6008.256     0.333
   5   2p3/2  1/2  -2   3      -3.97011132         1181.957     0.333
   5   2p1/2  1/2   1   3      -4.00245044         6008.118    -0.333
   5   2p3/2  3/2  -2   2      -3.97011207         3545.665     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    -355.63782481     -1761354.178    -0.992
   6   1s1/2  1/2  -1   2    -355.63782067      1761354.209     0.992
                                                      0.030    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981826      -154128.669    -0.999
   6   2s1/2  1/2  -1   3     -38.14974652       154129.046     0.999
                                                      0.377    -0.000

   6   2p3/2 -3/2  -2  10     -31.28251988       -25846.025    -0.998
   6   2p3/2 -1/2  -2   3     -31.28250035        -8616.352    -0.333
   6   2p1/2 -1/2   1   5     -31.70547374       -45066.405     0.332
   6   2p3/2  1/2  -2   3     -31.28248083         8614.353     0.333
   6   2p1/2  1/2   1   3     -31.70549292        45068.340    -0.332
   6   2p3/2  3/2  -2   2     -31.28246130        25846.088     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.38387751       -21241.592    -1.000
   6   3s1/2  1/2  -1   3      -3.38365963        21241.576     1.000
                                                     -0.015     0.000

   6   3p3/2 -3/2  -2  14      -1.65085640        -2971.068    -1.000
   6   3p3/2 -1/2  -2   4      -1.65078316         -994.172    -0.329
   6   3p1/2 -1/2   1   5      -1.69890355        -5191.318     0.329
   6   3p3/2  1/2  -2   3      -1.65071015          986.591     0.337
   6   3p1/2  1/2   1   3      -1.69897658         5198.895    -0.337
   6   3p3/2  3/2  -2   3      -1.65063735         2971.069     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.389
                                      (S)             0.392
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000223

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04493365     -2023732.971    -0.991
   7   1s1/2  1/2  -1   2    -392.04493185      2023733.052     0.991
                                                      0.081    -0.000

   7   2s1/2 -1/2  -1   7     -43.00116787      -180155.960    -0.998
   7   2s1/2  1/2  -1   3     -43.00065273       180158.816     0.998
                                                      2.856    -0.000

   7   2p3/2 -3/2  -2   9     -35.60510275       -30275.652    -0.998
   7   2p3/2 -1/2  -2   3     -35.60496753       -10098.562    -0.332
   7   2p1/2 -1/2   1   5     -36.12512199       -53006.760     0.331
   7   2p3/2  1/2  -2   3     -35.60483237        10085.382     0.333
   7   2p1/2  1/2   1   3     -36.12525431        53019.452    -0.332
   7   2p3/2  3/2  -2   3     -35.60469729        30276.134     0.998
                                                     -0.006    -0.000

   7   3s1/2 -1/2  -1  10      -3.94635741       -25403.096    -1.000
   7   3s1/2  1/2  -1   3      -3.94501659        25402.169     1.000
                                                     -0.926     0.000

   7   3p3/2 -3/2  -2  14      -2.02804419        -3602.898    -1.000
   7   3p3/2 -1/2  -2   4      -2.02760040        -1223.214    -0.314
   7   3p1/2 -1/2   1   5      -2.08867812        -6305.791     0.314
   7   3p3/2  1/2  -2   3      -2.02716299         1179.992     0.352
   7   3p1/2  1/2   1   3      -2.08911685         6349.219    -0.352
   7   3p3/2  3/2  -2   3      -2.02673168         3602.687     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      2.001
                                      (S)             2.011
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000379

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21220832     -2312160.314    -0.990
   8   1s1/2  1/2  -1   2    -430.21221248      2312160.142     0.990
                                                     -0.172     0.000

   8   2s1/2 -1/2  -1   7     -48.05701537      -209111.808    -0.998
   8   2s1/2  1/2  -1   3     -48.05813505       209105.567     0.998
                                                     -6.241     0.000

   8   2p3/2 -3/2  -2   9     -40.11174092       -35186.974    -0.998
   8   2p3/2 -1/2  -2   3     -40.11203279       -11715.242    -0.334
   8   2p1/2 -1/2   1   5     -40.74591334       -61895.988     0.333
   8   2p3/2  1/2  -2   3     -40.11232493        11742.445     0.331
   8   2p1/2  1/2   1   3     -40.74562768        61869.855    -0.330
   8   2p3/2  3/2  -2   3     -40.11261734        35185.919     0.998
                                                      0.016     0.000

   8   3s1/2 -1/2  -1  11      -4.49522802       -29945.822    -1.000
   8   3s1/2  1/2  -1   3      -4.49785030        29948.567     1.000
                                                      2.744    -0.000

   8   3p3/2 -3/2  -2  14      -2.38787823        -4286.056    -1.000
   8   3p3/2 -1/2  -2   4      -2.38870842        -1390.697    -0.362
   8   3p1/2 -1/2   1   5      -2.46634787        -7604.032     0.362
   8   3p3/2  1/2  -2   4      -2.38955684         1470.765     0.303
   8   3p1/2  1/2   1   4      -2.46549548         7523.342    -0.303
   8   3p3/2  3/2  -2   3      -2.39042473         4286.680     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -3.653
                                      (S)            -3.669
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000260


 *******************************************************************************
                                <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       -0.0318342900
                  INT       -0.0318342900     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000149043
                  INT       -0.0000149043     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000008372
                  INT       -0.0000008372     RAT   1.0000000000
 IT   2  charge   DNS       -0.0393025241
                  INT       -0.0393025241     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001434347
                  INT       -0.0001434347     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000053373
                  INT       -0.0000053373     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197965306
                  INT       -0.0197965306     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006021653
                  INT       -0.0006021653     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000222579
                  INT        0.0000222579     RAT   1.0000000000
 IT   4  charge   DNS        0.0014212336
                  INT        0.0014212336     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002102130
                  INT       -0.0002102130     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000078156
                  INT        0.0000078156     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320008860
                  INT       -0.0320008860     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000139900
                  INT       -0.0000139900     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000011360
                  INT       -0.0000011360     RAT   1.0000000000
 IT   6  charge   DNS       -0.0420137472
                  INT       -0.0420137472     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001675639
                  INT       -0.0001675639     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000026584
                  INT        0.0000026584     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251683672
                  INT       -0.0251683672     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003284860
                  INT       -0.0003284860     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000130967
                  INT        0.0000130967     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039414926
                  INT       -0.0039414926     RAT   1.0000000000
 IT   8  spin     DNS        0.0007945798
                  INT        0.0007945798     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000105404
                  INT       -0.0000105404     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999427652
 <SCF>:     TOTDOSEF    33.7351153906  TOTDOSEFX   33.7351153906

 <CHRDNS>:  TOTNOS       8.9999427652  DQ          -0.0000572348
 <CHRDNS>:  TOTDOS      33.7351153906  TOTDOSX     33.7351153906


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00005723 els.
 E_F CORRECTION      0.00000170
 NEW FERMI ENERGY    0.69784146


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484    0.0003  -0.0000  -0.00000  0.00000    -0.00 s      0.01
  p    1.7509   1.5391    0.0033  -0.0002   0.00007  0.00000     0.00 ns     0.00
  d    1.8095   0.3404    0.0003  -0.0000  -0.00030 -0.00001     0.00 cor    0.01
  f    0.3863   0.0605    0.0002   0.0000  -0.00009 -0.00000   -0.00
 sum   4.1417   2.9884    0.0040  -0.0003  -0.00032 -0.00001    -0.00 v+c    0.01
 E_band         1.28202498 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601    0.0003  -0.0001  -0.00000  0.00000    -0.53 s      0.47
  p    2.7371   0.6866   -0.0007  -0.0004   0.00012 -0.00000     0.00 ns    -0.00
  d   15.2127   2.5970   -0.0304  -0.0030   0.00331 -0.00000     0.01 cor    0.47
  f    0.4132   0.0671    0.0002   0.0000  -0.00010 -0.00000   -0.00
 sum  18.5910   3.9108   -0.0306  -0.0035   0.00334 -0.00000    -0.52 v+c   -0.05
 E_band         2.19092230 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.6020    0.0004  -0.0003  -0.00000  0.00000    -1.71 s      2.35
  p    2.5970   0.7500    0.0011  -0.0008   0.00011  0.00000     0.01 ns    -0.01
  d   18.6440   3.5881    0.0001  -0.0174  -0.00046  0.00031     0.15 cor    2.34
  f    0.3968   0.0639    0.0002   0.0000  -0.00010 -0.00000   -0.00
 sum  21.8621   5.0041    0.0017  -0.0185  -0.00045  0.00031    -1.56 v+c    0.78
 E_band         2.83924015 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330    0.0003  -0.0000  -0.00000 -0.00000     0.05 s     -0.36
  p    2.5597   0.7868    0.0004  -0.0003   0.00013 -0.00000    -0.00 ns     0.00
  d   19.9887   4.6037   -0.0022   0.0013   0.00367 -0.00000    -0.00 cor   -0.36
  f    0.3813   0.0610    0.0003   0.0000  -0.00009 -0.00000   -0.00
 sum  23.1559   6.0846   -0.0012   0.0010   0.00371 -0.00001     0.04 v+c   -0.32
 E_band         3.48416256 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0005   0.0001  -0.00000 -0.00000     0.28 s      0.01
  p    1.7382   1.5400    0.0035  -0.0002   0.00001  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0018  -0.0003  -0.00003 -0.00001     0.00 cor    0.01
  f    0.3842   0.0609   -0.0003  -0.0001  -0.00003 -0.00000    0.00
 sum   4.2170   2.9948    0.0019  -0.0004  -0.00006 -0.00001     0.29 v+c    0.30
 E_band         1.27900626 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0007  -0.0001  -0.00000  0.00000    -0.36 s      0.39
  p    2.6451   0.6958    0.0018  -0.0005   0.00006  0.00000     0.01 ns    -0.00
  d   14.5042   2.5954    0.0305  -0.0023   0.00047  0.00004     0.02 cor    0.39
  f    0.4141   0.0674   -0.0003  -0.0001  -0.00004 -0.00000    0.00
 sum  17.7989   3.9170    0.0327  -0.0030   0.00049  0.00004    -0.34 v+c    0.05
 E_band         2.18369384 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0007  -0.0003  -0.00000  0.00000    -1.33 s      2.01
  p    2.5156   0.7582    0.0031  -0.0008   0.00004  0.00001     0.01 ns    -0.01
  d   18.4382   3.5874    0.0564  -0.0132  -0.00232  0.00025     0.11 cor    2.00
  f    0.3975   0.0643   -0.0003  -0.0001  -0.00004 -0.00000    0.00
 sum  21.5843   5.0098    0.0598  -0.0143  -0.00232  0.00025    -1.20 v+c    0.80
 E_band         2.83085773 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0006   0.0004  -0.00000 -0.00000     2.19 s     -3.67
  p    2.4851   0.7937    0.0016   0.0002   0.00007 -0.00000    -0.01 ns     0.02
  d   20.5764   4.6051   -0.0310   0.0333   0.01561 -0.00035    -0.27 cor   -3.65
  f    0.3819   0.0614   -0.0002  -0.0001  -0.00003 -0.00000    0.00
 sum  23.6793   6.0905   -0.0291   0.0338   0.01564 -0.00036     1.92 v+c   -1.74
 E_band         3.47785057 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7351   9.0000            -0.0014            0.00006
 E_band         4.89182582 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988395956450429     
 <SCF>:   QEL    21.910798161835238     
 <SCF>:   QEL    23.004072914937687     
 <SCF>:   QEL    24.084591974838808     
 <SCF>:   QEL    12.994812862620204     
 <SCF>:   QEL    21.917028117231730     
 <SCF>:   QEL    23.009849465711444     
 <SCF>:   QEL    24.090475192074802     

          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  12.98840  -0.01160  -0.00000    1  -0.00113   0.00079
       2   721  22  21.91080  -0.08920  -0.00000    1  -0.00113   0.00079
       3   721  23  23.00407   0.00407  -0.00000    1  -0.00113   0.00079
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00113   0.00079
       5   721  13  12.99481  -0.00519   0.00000    2   0.00113  -0.00079
       6   721  22  21.91703  -0.08297  -0.00000    2   0.00113  -0.00079
       7   721  23  23.00985   0.00985  -0.00000    2   0.00113  -0.00079
       8   721  24  24.09048   0.09048   0.00000    2   0.00113  -0.00079

     total energy       -3090.29818021

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750630
 *******************************************************************************

     rms-error for type  1:  V =  4.4986D-04     B =  2.1145D-04
     rms-error for type  2:  V =  7.0017D-04     B =  8.2996D-04
     rms-error for type  3:  V =  3.6026D-04     B =  1.6095D-03
     rms-error for type  4:  V =  1.1329D-04     B =  2.9517D-04
     rms-error for type  5:  V =  3.5032D-04     B =  2.1386D-04
     rms-error for type  6:  V =  5.3515D-04     B =  7.6968D-04
     rms-error for type  7:  V =  4.1344D-04     B =  1.7337D-03
     rms-error for type  8:  V =  1.0252D-04     B =  4.0986D-04
     iter.  36     average:  V =  7.0017D-04     B =  1.7337D-03

     execution time for last iteration        11.106 sec


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


 *******************************************************************************
  36 ERR 0.700E-03 0.173E-02 EF  0.69784  0.00000 D  33.735 M  -0.0014   0.0001
     ETOT      -3090.29818021    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  =  -1.648

          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    -109.395811     2     2    core     -
          Al     1  13   2  s  1/2      -6.756865     2     4    core     -
          Al     1  13   2  p  1/2      -4.000034
          Al     1  13   2  p  3/2      -3.967698     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634341     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146096     2     4    core     -
          Ti     2  22   2  p  1/2     -31.701817
          Ti     2  22   2  p  3/2     -31.278824     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381076     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696478
          Ti     2  22   3  p  3/2      -1.648308     6    18    core     -

          V      3  23   1  s  1/2    -392.041630     2     2    core     -
          V      3  23   2  s  1/2     -42.997568     2     4    core     -
          V      3  23   2  p  1/2     -36.121850
          V      3  23   2  p  3/2     -35.601562     6    10    core     -
          V      3  23   3  s  1/2      -3.943006     2    12    core     -
          V      3  23   3  p  1/2      -2.086368
          V      3  23   3  p  3/2      -2.024883     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209868     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055436     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743608
          Cr     4  24   2  p  3/2     -40.110019     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494788     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464241
          Cr     4  24   3  p  3/2      -2.387502     6    18    core     -

          Al     5  13   1  s  1/2    -109.399058     2     2    core     -
          Al     5  13   2  s  1/2      -6.759268     2     4    core     -
          Al     5  13   2  p  1/2      -4.002466
          Al     5  13   2  p  3/2      -3.970126     6    10    core     -

          Ti     6  22   1  s  1/2    -355.637635     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149668     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705360
          Ti     6  22   2  p  3/2     -31.282368     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383750     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.044845     2     2    core     -
          V      7  23   2  s  1/2     -43.000858     2     4    core     -
          V      7  23   2  p  1/2     -36.125130
          V      7  23   2  p  3/2     -35.604843     6    10    core     -
          V      7  23   3  s  1/2      -3.945685     2    12    core     -
          V      7  23   3  p  1/2      -2.088890
          V      7  23   3  p  3/2      -2.027387     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212004     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057446     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745629
          Cr     8  24   2  p  3/2     -40.112038     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496538     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465902
          Cr     8  24   3  p  3/2      -2.389151     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    -109.39580964      -345272.878    -0.997
   1   1s1/2  1/2  -1   2    -109.39581167       345272.878     0.997
                                                      0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75686400       -23342.788    -1.000
   1   2s1/2  1/2  -1   2      -6.75686599        23342.788     1.000
                                                      0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96769711        -3545.233    -1.000
   1   2p3/2 -1/2  -2   4      -3.96769790        -1181.672    -0.333
   1   2p1/2 -1/2   1   5      -4.00003430        -6007.535     0.333
   1   2p3/2  1/2  -2   6      -3.96769869         1181.817     0.333
   1   2p1/2  1/2   1   2      -4.00003351         6007.390    -0.333
   1   2p3/2  3/2  -2   2      -3.96769949         3545.233     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    -355.63434230     -1761354.318    -0.992
   2   1s1/2  1/2  -1   2    -355.63433998      1761354.336     0.992
                                                      0.017    -0.000

   2   2s1/2 -1/2  -1   8     -38.14611596      -154128.682    -0.999
   2   2s1/2  1/2  -1   2     -38.14607532       154128.895     0.999
                                                      0.213    -0.000

   2   2p3/2 -3/2  -2  10     -31.27884031       -25846.070    -0.998
   2   2p3/2 -1/2  -2   4     -31.27882925        -8615.929    -0.333
   2   2p1/2 -1/2   1   5     -31.70181175       -45066.884     0.332
   2   2p3/2  1/2  -2   3     -31.27881819         8614.797     0.333
   2   2p1/2  1/2   1   3     -31.70182261        45067.980    -0.332
   2   2p3/2  3/2  -2   2     -31.27880713        25846.106     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38113672       -21236.581    -1.000
   2   3s1/2  1/2  -1   3      -3.38101495        21236.562     1.000
                                                     -0.019     0.000

   2   3p3/2 -3/2  -2  14      -1.64836920        -2969.926    -1.000
   2   3p3/2 -1/2  -2   4      -1.64832853         -992.090    -0.331
   2   3p1/2 -1/2   1   5      -1.69645778        -5191.063     0.331
   2   3p3/2  1/2  -2   3      -1.64828793          987.875     0.335
   2   3p1/2  1/2   1   3      -1.69649840         5195.280    -0.335
   2   3p3/2  3/2  -2   3      -1.64824740         2969.923     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.210
                                      (S)             0.212
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000117

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04163007     -2023732.888    -0.991
   3   1s1/2  1/2  -1   1    -392.04162906      2023732.950     0.991
                                                      0.062    -0.000

   3   2s1/2 -1/2  -1   7     -42.99777474      -180156.080    -0.998
   3   2s1/2  1/2  -1   3     -42.99736032       180158.377     0.998
                                                      2.297    -0.000

   3   2p3/2 -3/2  -2   9     -35.60172483       -30275.690    -0.998
   3   2p3/2 -1/2  -2   3     -35.60161613       -10097.264    -0.332
   3   2p1/2 -1/2   1   5     -36.12179666       -53007.993     0.331
   3   2p3/2  1/2  -2   3     -35.60150747        10086.668     0.333
   3   2p1/2  1/2   1   3     -36.12190304        53018.197    -0.332
   3   2p3/2  3/2  -2   3     -35.60139886        30276.078     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.94354420       -25399.215    -1.000
   3   3s1/2  1/2  -1   3      -3.94246695        25398.468     1.000
                                                     -0.747     0.000

   3   3p3/2 -3/2  -2  14      -2.02541026        -3601.964    -1.000
   3   3p3/2 -1/2  -2   4      -2.02505494        -1218.411    -0.318
   3   3p1/2 -1/2   1   5      -2.08619583        -6308.752     0.318
   3   3p3/2  1/2  -2   3      -2.02470371         1183.708     0.348
   3   3p1/2  1/2   1   3      -2.08654813         6343.623    -0.348
   3   3p3/2  3/2  -2   3      -2.02435644         3601.792     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.603
                                      (S)             1.612
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000302

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20986950     -2312159.756    -0.990
   4   1s1/2  1/2  -1   2    -430.20986736      2312159.804     0.990
                                                      0.048    -0.000

   4   2s1/2 -1/2  -1   7     -48.05555607      -209107.561    -0.998
   4   2s1/2  1/2  -1   3     -48.05531556       209108.905     0.998
                                                      1.344    -0.000

   4   2p3/2 -3/2  -2   9     -40.11011356       -35186.237    -0.998
   4   2p3/2 -1/2  -2   3     -40.11005061       -11731.715    -0.332
   4   2p1/2 -1/2   1   5     -40.74357758       -61879.964     0.331
   4   2p3/2  1/2  -2   3     -40.10998768        11725.854     0.333
   4   2p1/2  1/2   1   3     -40.74363912        61885.595    -0.332
   4   2p3/2  3/2  -2   2     -40.10992476        35186.463     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.49506899       -29945.335    -1.000
   4   3s1/2  1/2  -1   3      -4.49450650        29944.703     1.000
                                                     -0.632     0.000

   4   3p3/2 -3/2  -2  14      -2.38777440        -4285.877    -1.000
   4   3p3/2 -1/2  -2   4      -2.38759165        -1437.267    -0.327
   4   3p1/2 -1/2   1   5      -2.46415031        -7555.943     0.327
   4   3p3/2  1/2  -2   3      -2.38740978         1420.117     0.340
   4   3p1/2  1/2   1   3      -2.46433308         7573.233    -0.339
   4   3p3/2  3/2  -2   3      -2.38722876         4285.737     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.756
                                      (S)             0.759
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000061

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39905609      -345273.375    -0.997
   5   1s1/2  1/2  -1   2    -109.39906084       345273.376     0.997
                                                      0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.75926594       -23344.564    -1.000
   5   2s1/2  1/2  -1   2      -6.75927067        23344.567     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97012308        -3545.659    -1.000
   5   2p3/2 -1/2  -2   3      -3.97012492        -1181.717    -0.333
   5   2p1/2 -1/2   1   5      -4.00246654        -6008.345     0.333
   5   2p3/2  1/2  -2   2      -3.97012676         1182.055     0.333
   5   2p1/2  1/2   1   3      -4.00246470         6008.007    -0.333
   5   2p3/2  3/2  -2   2      -3.97012860         3545.658     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    -355.63763682     -1761354.095    -0.992
   6   1s1/2  1/2  -1   2    -355.63763373      1761354.116     0.992
                                                      0.020    -0.000

   6   2s1/2 -1/2  -1   8     -38.14967873      -154128.625    -0.999
   6   2s1/2  1/2  -1   2     -38.14965792       154128.726     0.999
                                                      0.100    -0.000

   6   2p3/2 -3/2  -2  10     -31.28237651       -25846.010    -0.998
   6   2p3/2 -1/2  -2   3     -31.28237055        -8615.645    -0.333
   6   2p1/2 -1/2   1   5     -31.70535669       -45067.010     0.332
   6   2p3/2  1/2  -2   3     -31.28236459         8615.034     0.333
   6   2p1/2  1/2   1   3     -31.70536256        45067.604    -0.332
   6   2p3/2  3/2  -2   2     -31.28235864        25846.027     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38378297       -21241.435    -1.000
   6   3s1/2  1/2  -1   3      -3.38371761        21241.446     1.000
                                                      0.011    -0.000

   6   3p3/2 -3/2  -2  14      -1.65076573        -2971.036    -1.000
   6   3p3/2 -1/2  -2   3      -1.65074333         -991.510    -0.332
   6   3p1/2 -1/2   1   5      -1.69891350        -5193.922     0.332
   6   3p3/2  1/2  -2   3      -1.65072096          989.188     0.334
   6   3p1/2  1/2   1   3      -1.69893583         5196.236    -0.334
   6   3p3/2  3/2  -2   3      -1.65069861         2971.043     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.131
                                      (S)             0.132
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000094

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04484517     -2023732.943    -0.991
   7   1s1/2  1/2  -1   1    -392.04484447      2023732.992     0.991
                                                      0.049    -0.000

   7   2s1/2 -1/2  -1   7     -43.00100891      -180156.443    -0.998
   7   2s1/2  1/2  -1   3     -43.00070626       180158.125     0.998
                                                      1.682    -0.000

   7   2p3/2 -3/2  -2   9     -35.60496177       -30275.730    -0.998
   7   2p3/2 -1/2  -2   3     -35.60488238       -10095.830    -0.332
   7   2p1/2 -1/2   1   5     -36.12509156       -53009.349     0.331
   7   2p3/2  1/2  -2   3     -35.60480300        10088.090     0.333
   7   2p1/2  1/2   1   3     -36.12516927        53016.802    -0.332
   7   2p3/2  3/2  -2   3     -35.60472366        30276.014     0.998
                                                     -0.004    -0.000

   7   3s1/2 -1/2  -1  10      -3.94607921       -25402.862    -1.000
   7   3s1/2  1/2  -1   3      -3.94529146        25402.310     1.000
                                                     -0.552     0.000

   7   3p3/2 -3/2  -2  14      -2.02777216        -3602.846    -1.000
   7   3p3/2 -1/2  -2   4      -2.02751299        -1213.854    -0.322
   7   3p1/2 -1/2   1   5      -2.08876308        -6315.175     0.322
   7   3p3/2  1/2  -2   3      -2.02725600         1188.466     0.344
   7   3p1/2  1/2   1   3      -2.08902084         6340.685    -0.344
   7   3p3/2  3/2  -2   3      -2.02700114         3602.721     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      1.173
                                      (S)             1.179
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21200243     -2312160.212    -0.990
   8   1s1/2  1/2  -1   2    -430.21200591      2312160.097     0.990
                                                     -0.115     0.000

   8   2s1/2 -1/2  -1   7     -48.05707068      -209110.515    -0.998
   8   2s1/2  1/2  -1   3     -48.05782095       209106.344     0.998
                                                     -4.171     0.000

   8   2p3/2 -3/2  -2   9     -40.11174460       -35186.749    -0.998
   8   2p3/2 -1/2  -2   3     -40.11194034       -11719.693    -0.333
   8   2p1/2 -1/2   1   5     -40.74572440       -61891.611     0.332
   8   2p3/2  1/2  -2   3     -40.11213618        11737.930     0.332
   8   2p1/2  1/2   1   3     -40.74553288        61874.090    -0.331
   8   2p3/2  3/2  -2   3     -40.11233215        35186.044     0.998
                                                      0.011     0.000

   8   3s1/2 -1/2  -1  11      -4.49565657       -29946.166    -1.000
   8   3s1/2  1/2  -1   3      -4.49741934        29947.931     1.000
                                                      1.764    -0.000

   8   3p3/2 -3/2  -2  14      -2.38829426        -4286.141    -1.000
   8   3p3/2 -1/2  -2   4      -2.38885720        -1402.718    -0.353
   8   3p1/2 -1/2   1   5      -2.46619770        -7591.842     0.353
   8   3p3/2  1/2  -2   3      -2.38942849         1456.603     0.313
   8   3p1/2  1/2   1   3      -2.46562385         7537.558    -0.313
   8   3p3/2  3/2  -2   3      -2.39000851         4286.542     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -2.510
                                      (S)            -2.521
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000181


 *******************************************************************************
                                <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       -0.0318343534
                  INT       -0.0318343534     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000062239
                  INT       -0.0000062239     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000005284
                  INT       -0.0000005284     RAT   1.0000000000
 IT   2  charge   DNS       -0.0392995909
                  INT       -0.0392995909     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000577987
                  INT       -0.0000577987     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000033401
                  INT       -0.0000033401     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197945400
                  INT       -0.0197945400     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004112419
                  INT       -0.0004112419     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000180163
                  INT        0.0000180163     RAT   1.0000000000
 IT   4  charge   DNS        0.0014220518
                  INT        0.0014220518     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003283573
                  INT       -0.0003283573     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000081288
                  INT        0.0000081288     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320008497
                  INT       -0.0320008497     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000051279
                  INT       -0.0000051279     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000007402
                  INT       -0.0000007402     RAT   1.0000000000
 IT   6  charge   DNS       -0.0420128220
                  INT       -0.0420128220     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000886965
                  INT       -0.0000886965     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000046956
                  INT        0.0000046956     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251674862
                  INT       -0.0251674862     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001242902
                  INT       -0.0001242902     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000078255
                  INT        0.0000078255     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039393240
                  INT       -0.0039393240     RAT   1.0000000000
 IT   8  spin     DNS        0.0006505784
                  INT        0.0006505784     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000079319
                  INT       -0.0000079319     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999939980
 <SCF>:     TOTDOSEF    33.7344982983  TOTDOSEFX   33.7344982983

 <CHRDNS>:  TOTNOS       8.9999939980  DQ          -0.0000060020
 <CHRDNS>:  TOTDOS      33.7344982983  TOTDOSX     33.7344982983


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000600 els.
 E_F CORRECTION      0.00000018
 NEW FERMI ENERGY    0.69784164


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484    0.0001  -0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7509   1.5391    0.0024  -0.0001   0.00004 -0.00000     0.00 ns    -0.00
  d    1.8095   0.3404    0.0008  -0.0000  -0.00017 -0.00001    -0.00 cor    0.00
  f    0.3863   0.0605    0.0004   0.0000  -0.00005 -0.00000   -0.00
 sum   4.1416   2.9884    0.0037  -0.0001  -0.00018 -0.00001     0.00 v+c    0.00
 E_band         1.28202280 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601    0.0001  -0.0000  -0.00000  0.00000    -0.21 s      0.21
  p    2.7371   0.6866    0.0006  -0.0002   0.00007 -0.00000    -0.00 ns    -0.00
  d   15.2121   2.5969   -0.0265  -0.0014   0.00239 -0.00001     0.00 cor    0.21
  f    0.4132   0.0671    0.0004   0.0000  -0.00005 -0.00000   -0.00
 sum  18.5903   3.9108   -0.0253  -0.0016   0.00240 -0.00001    -0.21 v+c    0.00
 E_band         2.19091618 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020    0.0002  -0.0002  -0.00000  0.00000    -1.11 s      1.61
  p    2.5969   0.7500    0.0017  -0.0005   0.00006  0.00000     0.01 ns    -0.01
  d   18.6439   3.5881   -0.0098  -0.0120  -0.00040  0.00022     0.10 cor    1.60
  f    0.3968   0.0639    0.0003   0.0000  -0.00005 -0.00000   -0.00
 sum  21.8620   5.0041   -0.0076  -0.0126  -0.00040  0.00022    -1.00 v+c    0.60
 E_band         2.83923464 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330    0.0001  -0.0001  -0.00000  0.00000    -0.48 s      0.76
  p    2.5596   0.7868    0.0015  -0.0003   0.00006 -0.00000     0.00 ns    -0.00
  d   19.9875   4.6037    0.0181  -0.0081  -0.00164  0.00010     0.07 cor    0.76
  f    0.3813   0.0610    0.0004   0.0000  -0.00005 -0.00000   -0.00
 sum  23.1546   6.0846    0.0201  -0.0084  -0.00163  0.00010    -0.41 v+c    0.35
 E_band         3.48417953 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0004   0.0001  -0.00000 -0.00000     0.30 s      0.00
  p    1.7382   1.5400    0.0026  -0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0010  -0.0002   0.00011 -0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0001  -0.0001   0.00001 -0.00000    0.00
 sum   4.2170   2.9948    0.0018  -0.0002   0.00009 -0.00000     0.30 v+c    0.30
 E_band         1.27900718 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0005  -0.0000  -0.00000  0.00000    -0.05 s      0.13
  p    2.6451   0.6959    0.0030  -0.0003   0.00001  0.00000     0.01 ns    -0.00
  d   14.5037   2.5954    0.0353  -0.0007  -0.00042  0.00004     0.01 cor    0.13
  f    0.4141   0.0674   -0.0001  -0.0001   0.00000 -0.00000    0.00
 sum  17.7983   3.9170    0.0387  -0.0011  -0.00041  0.00004    -0.04 v+c    0.09
 E_band         2.18368436 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0006  -0.0001  -0.00000  0.00000    -0.67 s      1.18
  p    2.5156   0.7582    0.0037  -0.0005  -0.00001  0.00000     0.01 ns    -0.01
  d   18.4383   3.5874    0.0514  -0.0070  -0.00224  0.00015     0.06 cor    1.17
  f    0.3975   0.0643   -0.0002  -0.0001   0.00000 -0.00000    0.00
 sum  21.5844   5.0098    0.0555  -0.0077  -0.00224  0.00015    -0.60 v+c    0.58
 E_band         2.83085374 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0004   0.0003  -0.00000 -0.00000     1.65 s     -2.52
  p    2.4851   0.7937    0.0026   0.0002   0.00001 -0.00000    -0.00 ns     0.01
  d   20.5766   4.6051   -0.0163   0.0235   0.01012 -0.00024    -0.19 cor   -2.51
  f    0.3819   0.0614   -0.0001  -0.0001   0.00000 -0.00000    0.00
 sum  23.6794   6.0905   -0.0133   0.0239   0.01014 -0.00024     1.46 v+c   -1.05
 E_band         3.47788543 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7345   9.0000            -0.0020            0.00006
 E_band         4.89183200 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988379848433711     
 <SCF>:   QEL    21.910796059207904     
 <SCF>:   QEL    23.004054184496955     
 <SCF>:   QEL    24.084621006074592     
 <SCF>:   QEL    12.994808930117797     
 <SCF>:   QEL    21.917019258477954     
 <SCF>:   QEL    23.009831434032698     
 <SCF>:   QEL    24.090515854145501     

          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  12.98838  -0.01162   0.00000    1  -0.00113   0.00079
       2   721  22  21.91080  -0.08920   0.00000    1  -0.00113   0.00079
       3   721  23  23.00405   0.00405   0.00000    1  -0.00113   0.00079
       4   721  24  24.08462   0.08462  -0.00000    1  -0.00113   0.00079
       5   721  13  12.99481  -0.00519  -0.00000    2   0.00113  -0.00079
       6   721  22  21.91702  -0.08298  -0.00000    2   0.00113  -0.00079
       7   721  23  23.00983   0.00983   0.00000    2   0.00113  -0.00079
       8   721  24  24.09052   0.09052  -0.00000    2   0.00113  -0.00079

     total energy       -3090.29818123

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750631
 *******************************************************************************

     rms-error for type  1:  V =  3.9585D-04     B =  1.1725D-04
     rms-error for type  2:  V =  5.2829D-04     B =  4.5692D-04
     rms-error for type  3:  V =  1.8200D-04     B =  1.0980D-03
     rms-error for type  4:  V =  3.5288D-04     B =  8.1702D-05
     rms-error for type  5:  V =  4.1071D-04     B =  1.2719D-04
     rms-error for type  6:  V =  5.1380D-04     B =  3.9532D-04
     rms-error for type  7:  V =  1.6593D-04     B =  1.1810D-03
     rms-error for type  8:  V =  3.8705D-04     B =  2.4514D-04
     iter.  37     average:  V =  5.2829D-04     B =  1.1810D-03

     execution time for last iteration        11.097 sec


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


 *******************************************************************************
  37 ERR 0.528E-03 0.118E-02 EF  0.69784  0.00000 D  33.734 M  -0.0020   0.0001
     ETOT      -3090.29818123    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  =  -1.648

          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    -109.395777     2     2    core     -
          Al     1  13   2  s  1/2      -6.756901     2     4    core     -
          Al     1  13   2  p  1/2      -4.000064
          Al     1  13   2  p  3/2      -3.967729     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634306     2     2    core     -
          Ti     2  22   2  s  1/2     -38.145992     2     4    core     -
          Ti     2  22   2  p  1/2     -31.701719
          Ti     2  22   2  p  3/2     -31.278726     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381038     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696447
          Ti     2  22   3  p  3/2      -1.648278     6    18    core     -

          V      3  23   1  s  1/2    -392.041860     2     2    core     -
          V      3  23   2  s  1/2     -42.997637     2     4    core     -
          V      3  23   2  p  1/2     -36.121938
          V      3  23   2  p  3/2     -35.601648     6    10    core     -
          V      3  23   3  s  1/2      -3.943005     2    12    core     -
          V      3  23   3  p  1/2      -2.086368
          V      3  23   3  p  3/2      -2.024883     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210230     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055521     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743725
          Cr     4  24   2  p  3/2     -40.110134     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494789     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464243
          Cr     4  24   3  p  3/2      -2.387504     6    18    core     -

          Al     5  13   1  s  1/2    -109.399055     2     2    core     -
          Al     5  13   2  s  1/2      -6.759326     2     4    core     -
          Al     5  13   2  p  1/2      -4.002518
          Al     5  13   2  p  3/2      -3.970178     6    10    core     -

          Ti     6  22   1  s  1/2    -355.637604     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149577     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705273
          Ti     6  22   2  p  3/2     -31.282281     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383719     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698899
          Ti     6  22   3  p  3/2      -1.650707     6    18    core     -

          V      7  23   1  s  1/2    -392.045055     2     2    core     -
          V      7  23   2  s  1/2     -43.000921     2     4    core     -
          V      7  23   2  p  1/2     -36.125211
          V      7  23   2  p  3/2     -35.604922     6    10    core     -
          V      7  23   3  s  1/2      -3.945686     2    12    core     -
          V      7  23   3  p  1/2      -2.088891
          V      7  23   3  p  3/2      -2.027387     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212325     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057508     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745721
          Cr     8  24   2  p  3/2     -40.112129     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496538     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465904
          Cr     8  24   3  p  3/2      -2.389153     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    -109.39577611      -345272.850    -0.997
   1   1s1/2  1/2  -1   2    -109.39577808       345272.847     0.997
                                                     -0.004     0.000

   1   2s1/2 -1/2  -1  12      -6.75690019       -23342.758    -1.000
   1   2s1/2  1/2  -1   2      -6.75690247        23342.756     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96772716        -3545.224    -1.000
   1   2p3/2 -1/2  -2   4      -3.96772814        -1181.651    -0.333
   1   2p1/2 -1/2   1   5      -4.00006463        -6007.536     0.333
   1   2p3/2  1/2  -2   3      -3.96772912         1181.831     0.333
   1   2p1/2  1/2   1   2      -4.00006364         6007.356    -0.333
   1   2p3/2  3/2  -2   2      -3.96773011         3545.223     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    -355.63430601     -1761354.452    -0.992
   2   1s1/2  1/2  -1   2    -355.63430521      1761354.456     0.992
                                                      0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.14598860      -154128.863    -0.999
   2   2s1/2  1/2  -1   2     -38.14599525       154128.821     0.999
                                                     -0.041     0.000

   2   2p3/2 -3/2  -2  10     -31.27872309       -25846.110    -0.998
   2   2p3/2 -1/2  -2   3     -31.27872472        -8615.285    -0.333
   2   2p1/2 -1/2   1   5     -31.70172015       -45067.545     0.332
   2   2p3/2  1/2  -2   7     -31.27872635         8615.452     0.333
   2   2p1/2  1/2   1   2     -31.70171856        45067.385    -0.332
   2   2p3/2  3/2  -2   2     -31.27872798        25846.103     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38102748       -21236.325    -1.000
   2   3s1/2  1/2  -1   3      -3.38104822        21236.326     1.000
                                                      0.001    -0.000

   2   3p3/2 -3/2  -2  14      -1.64826779        -2969.873    -1.000
   2   3p3/2 -1/2  -2   3      -1.64827465         -989.602    -0.334
   2   3p1/2 -1/2   1   5      -1.69645041        -5193.448     0.333
   2   3p3/2  1/2  -2   3      -1.64828151          990.314     0.333
   2   3p1/2  1/2   1   3      -1.69644354         5192.735    -0.333
   2   3p3/2  3/2  -2   3      -1.64828838         2969.874     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.036
                                      (S)            -0.037
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000016

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04185994     -2023733.151    -0.991
   3   1s1/2  1/2  -1   1    -392.04186000      2023733.180     0.991
                                                      0.029    -0.000

   3   2s1/2 -1/2  -1   7     -42.99774269      -180156.933    -0.998
   3   2s1/2  1/2  -1   3     -42.99753087       180158.109     0.998
                                                      1.176    -0.000

   3   2p3/2 -3/2  -2   9     -35.60173161       -30275.853    -0.998
   3   2p3/2 -1/2  -2   3     -35.60167615       -10094.689    -0.332
   3   2p1/2 -1/2   1   5     -36.12191060       -53010.616     0.331
   3   2p3/2  1/2  -2   3     -35.60162070        10089.282     0.333
   3   2p1/2  1/2   1   3     -36.12196489        53015.822    -0.332
   3   2p3/2  3/2  -2   2     -35.60156526        30276.052     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94327967       -25399.070    -1.000
   3   3s1/2  1/2  -1   3      -3.94273042        25398.681     1.000
                                                     -0.389     0.000

   3   3p3/2 -3/2  -2  14      -2.02515123        -3601.931    -1.000
   3   3p3/2 -1/2  -2   4      -2.02497127        -1209.578    -0.325
   3   3p1/2 -1/2   1   5      -2.08627892        -6317.640     0.325
   3   3p3/2  1/2  -2   3      -2.02479236         1191.904     0.341
   3   3p1/2  1/2   1   3      -2.08645839         6335.403    -0.341
   3   3p3/2  3/2  -2   3      -2.02461449         3601.841     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.811
                                      (S)             0.816
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000148

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21023118     -2312160.178    -0.990
   4   1s1/2  1/2  -1   2    -430.21022847      2312160.261     0.990
                                                      0.083    -0.000

   4   2s1/2 -1/2  -1   7     -48.05576030      -209107.388    -0.998
   4   2s1/2  1/2  -1   3     -48.05528084       209110.067     0.998
                                                      2.680    -0.000

   4   2p3/2 -3/2  -2   9     -40.11032167       -35186.244    -0.998
   4   2p3/2 -1/2  -2   3     -40.11019640       -11734.659    -0.332
   4   2p1/2 -1/2   1   5     -40.74366429       -61877.386     0.331
   4   2p3/2  1/2  -2   3     -40.11007118        11722.998     0.333
   4   2p1/2  1/2   1   3     -40.74378674        61888.587    -0.332
   4   2p3/2  3/2  -2   3     -40.10994600        35186.696     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.49534712       -29945.640    -1.000
   4   3s1/2  1/2  -1   3      -4.49423006        29944.372     1.000
                                                     -1.268     0.000

   4   3p3/2 -3/2  -2  14      -2.38804482        -4285.950    -1.000
   4   3p3/2 -1/2  -2   4      -2.38768064        -1445.963    -0.321
   4   3p1/2 -1/2   1   5      -2.46406510        -7547.174     0.320
   4   3p3/2  1/2  -2   3      -2.38731991         1411.944     0.346
   4   3p1/2  1/2   1   3      -2.46442764         7581.479    -0.345
   4   3p3/2  3/2  -2   3      -2.38696255         4285.664     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      1.488
                                      (S)             1.494
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000111

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39905296      -345273.352    -0.997
   5   1s1/2  1/2  -1   2    -109.39905768       345273.349     0.997
                                                     -0.003     0.000

   5   2s1/2 -1/2  -1  12      -6.75932383       -23344.548    -1.000
   5   2s1/2  1/2  -1   2      -6.75932888        23344.548     1.000
                                                      0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97017532        -3545.652    -1.000
   5   2p3/2 -1/2  -2   3      -3.97017736        -1181.697    -0.333
   5   2p1/2 -1/2   1   5      -4.00251910        -6008.351     0.333
   5   2p3/2  1/2  -2   3      -3.97017939         1182.071     0.333
   5   2p1/2  1/2   1   2      -4.00251706         6007.978    -0.333
   5   2p3/2  3/2  -2   2      -3.97018143         3545.651     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    -355.63760510     -1761354.217    -0.992
   6   1s1/2  1/2  -1   2    -355.63760324      1761354.225     0.992
                                                      0.008    -0.000

   6   2s1/2 -1/2  -1   8     -38.14956392      -154128.795    -0.999
   6   2s1/2  1/2  -1   2     -38.14958946       154128.645     0.999
                                                     -0.150     0.000

   6   2p3/2 -3/2  -2  10     -31.28227106       -25846.047    -0.998
   6   2p3/2 -1/2  -2   3     -31.28227751        -8615.015    -0.333
   6   2p1/2 -1/2   1   5     -31.70527625       -45067.652     0.332
   6   2p3/2  1/2  -2   3     -31.28228395         8615.674     0.333
   6   2p1/2  1/2   1   2     -31.70526995        45067.019    -0.332
   6   2p3/2  3/2  -2   2     -31.28229040        25846.021     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38368180       -21241.210    -1.000
   6   3s1/2  1/2  -1   3      -3.38375593        21241.243     1.000
                                                      0.033    -0.000

   6   3p3/2 -3/2  -2  14      -1.65067126        -2970.990    -1.000
   6   3p3/2 -1/2  -2   3      -1.65069528         -989.086    -0.335
   6   3p1/2 -1/2   1   5      -1.69891114        -5196.256     0.334
   6   3p3/2  1/2  -2   3      -1.65071931          991.583     0.332
   6   3p1/2  1/2   1   3      -1.69888704         5193.750    -0.332
   6   3p3/2  3/2  -2   3      -1.65074337         2971.001     1.000
                                                      0.000    -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: -0.00000031

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04505508     -2023733.187    -0.991
   7   1s1/2  1/2  -1   1    -392.04505521      2023733.201     0.991
                                                      0.014    -0.000

   7   2s1/2 -1/2  -1   7     -43.00095891      -180157.336    -0.998
   7   2s1/2  1/2  -1   2     -43.00088326       180157.760     0.998
                                                      0.425    -0.000

   7   2p3/2 -3/2  -2   9     -35.60495164       -30275.899    -0.998
   7   2p3/2 -1/2  -2   3     -35.60493183       -10092.945    -0.333
   7   2p1/2 -1/2   1   5     -36.12520112       -53012.257     0.332
   7   2p3/2  1/2  -2   3     -35.60491201        10091.012     0.333
   7   2p1/2  1/2   1   3     -36.12522051        53014.117    -0.332
   7   2p3/2  3/2  -2   2     -35.60489220        30275.971     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  10      -3.94578482       -25402.696    -1.000
   7   3s1/2  1/2  -1   3      -3.94558787        25402.549     1.000
                                                     -0.147     0.000

   7   3p3/2 -3/2  -2  14      -2.02748373        -3602.809    -1.000
   7   3p3/2 -1/2  -2   4      -2.02741935        -1204.118    -0.330
   7   3p1/2 -1/2   1   5      -2.08885859        -6324.974     0.330
   7   3p3/2  1/2  -2   3      -2.02735511         1197.772     0.336
   7   3p1/2  1/2   1   3      -2.08892304         6331.351    -0.336
   7   3p3/2  3/2  -2   3      -2.02729100         3602.776     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.290
                                      (S)             0.291
  *********************************************************


          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    -430.21232402     -2312160.609    -0.990
   8   1s1/2  1/2  -1   2    -430.21232669      2312160.533     0.990
                                                     -0.075     0.000

   8   2s1/2 -1/2  -1   7     -48.05726341      -209110.237    -0.998
   8   2s1/2  1/2  -1   3     -48.05775356       209107.519     0.998
                                                     -2.718     0.000

   8   2p3/2 -3/2  -2   9     -40.11193664       -35186.737    -0.998
   8   2p3/2 -1/2  -2   3     -40.11206460       -11722.881    -0.333
   8   2p1/2 -1/2   1   5     -40.74578370       -61888.778     0.332
   8   2p3/2  1/2  -2   3     -40.11219261        11734.801     0.332
   8   2p1/2  1/2   1   3     -40.74565851        61877.324    -0.331
   8   2p3/2  3/2  -2   3     -40.11232067        35186.277     0.998
                                                      0.007     0.000

   8   3s1/2 -1/2  -1  11      -4.49595866       -29946.462    -1.000
   8   3s1/2  1/2  -1   3      -4.49711701        29947.541     1.000
                                                      1.079    -0.000

   8   3p3/2 -3/2  -2  14      -2.38858846        -4286.212    -1.000
   8   3p3/2 -1/2  -2   4      -2.38896112        -1411.419    -0.346
   8   3p1/2 -1/2   1   5      -2.46609637        -7583.051     0.346
   8   3p3/2  1/2  -2   3      -2.38933743         1446.902     0.320
   8   3p1/2  1/2   1   3      -2.46571849         7547.324    -0.320
   8   3p3/2  3/2  -2   3      -2.38971751         4286.457     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -1.707
                                      (S)            -1.714
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000127


 *******************************************************************************
                                <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       -0.0318339271
                  INT       -0.0318339271     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000010676
                  INT       -0.0000010676     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000001404
                  INT       -0.0000001404     RAT   1.0000000001
 IT   2  charge   DNS       -0.0392982779
                  INT       -0.0392982779     RAT   1.0000000000
 IT   2  spin     DNS        0.0000189613
                  INT        0.0000189613     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000034406
                  INT       -0.0000034406     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197948671
                  INT       -0.0197948671     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002363865
                  INT       -0.0002363865     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000118001
                  INT        0.0000118001     RAT   1.0000000000
 IT   4  charge   DNS        0.0014228940
                  INT        0.0014228940     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004221206
                  INT       -0.0004221206     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000073863
                  INT        0.0000073863     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320005300
                  INT       -0.0320005300     RAT   1.0000000000
 IT   5  spin     DNS        0.0000006490
                  INT        0.0000006490     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002960
                  INT       -0.0000002960     RAT   1.0000000000
 IT   6  charge   DNS       -0.0420120490
                  INT       -0.0420120490     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000220862
                  INT       -0.0000220862     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000048339
                  INT        0.0000048339     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251675928
                  INT       -0.0251675928     RAT   1.0000000000
 IT   7  spin     DNS        0.0000570096
                  INT        0.0000570096     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000007959
                  INT        0.0000007959     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039377038
                  INT       -0.0039377038     RAT   1.0000000000
 IT   8  spin     DNS        0.0005223668
                  INT        0.0005223668     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000069236
                  INT       -0.0000069236     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9998498061
 <SCF>:     TOTDOSEF    33.7353982907  TOTDOSEFX   33.7353982907

 <CHRDNS>:  TOTNOS       8.9998498061  DQ          -0.0001501939
 <CHRDNS>:  TOTDOS      33.7353982907  TOTDOSX     33.7353982907


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00015019 els.
 E_F CORRECTION      0.00000445
 NEW FERMI ENERGY    0.69784609


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0000  -0.0000   0.00000  0.00000    -0.06 s     -0.01
  p    1.7510   1.5391    0.0009   0.0000   0.00003 -0.00000    -0.00 ns    -0.00
  d    1.8095   0.3404    0.0012   0.0001  -0.00009 -0.00000    -0.00 cor   -0.01
  f    0.3863   0.0605    0.0004   0.0000  -0.00003 -0.00000   -0.00
 sum   4.1417   2.9884    0.0025   0.0001  -0.00009 -0.00000    -0.06 v+c   -0.07
 E_band         1.28203262 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0001   0.0000   0.00000 -0.00000     0.02 s     -0.04
  p    2.7372   0.6867    0.0003   0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d   15.2115   2.5969   -0.0270   0.0001   0.00162 -0.00002    -0.00 cor   -0.04
  f    0.4132   0.0671    0.0004   0.0000  -0.00003  0.00000   -0.00
 sum  18.5898   3.9108   -0.0264   0.0001   0.00162 -0.00002     0.02 v+c   -0.02
 E_band         2.19093808 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2244   0.6020   -0.0001  -0.0001   0.00000  0.00000    -0.56 s      0.82
  p    2.5971   0.7500    0.0008  -0.0002   0.00002 -0.00000     0.00 ns    -0.00
  d   18.6448   3.5881   -0.0239  -0.0064   0.00008  0.00012     0.06 cor    0.81
  f    0.3968   0.0639    0.0004   0.0000  -0.00003  0.00000   -0.00
 sum  21.8630   5.0040   -0.0228  -0.0066   0.00008  0.00012    -0.50 v+c    0.31
 E_band         2.83924662 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0001   0.00000  0.00000    -0.88 s      1.49
  p    2.5598   0.7868    0.0010  -0.0002   0.00002 -0.00000     0.00 ns    -0.01
  d   19.9878   4.6037    0.0266  -0.0145  -0.00529  0.00016     0.12 cor    1.49
  f    0.3813   0.0610    0.0004   0.0000  -0.00003  0.00000   -0.00
 sum  23.1552   6.0846    0.0280  -0.0148  -0.00529  0.00016    -0.75 v+c    0.73
 E_band         3.48419208 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0002   0.0001  -0.00000 -0.00000     0.24 s     -0.00
  p    1.7382   1.5400    0.0012   0.0001  -0.00004  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0006  -0.0001   0.00018  0.00000     0.00 cor   -0.00
  f    0.3842   0.0609   -0.0001  -0.0001   0.00003 -0.00000    0.00
 sum   4.2171   2.9948    0.0006  -0.0000   0.00017  0.00000     0.25 v+c    0.24
 E_band         1.27902526 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0003   0.0000  -0.00000 -0.00000     0.17 s     -0.11
  p    2.6452   0.6959    0.0026  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0347   0.0006  -0.00112  0.00002     0.00 cor   -0.11
  f    0.4142   0.0674   -0.0001  -0.0001   0.00003 -0.00000    0.00
 sum  17.7982   3.9171    0.0376   0.0005  -0.00111  0.00003     0.18 v+c    0.07
 E_band         2.18370942 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0003  -0.0000  -0.00000  0.00000    -0.06 s      0.29
  p    2.5157   0.7582    0.0027  -0.0002  -0.00003  0.00000     0.00 ns    -0.00
  d   18.4392   3.5874    0.0419  -0.0008  -0.00175  0.00003     0.01 cor    0.29
  f    0.3975   0.0643   -0.0001  -0.0001   0.00003 -0.00000    0.00
 sum  21.5855   5.0098    0.0448  -0.0010  -0.00175  0.00004    -0.05 v+c    0.24
 E_band         2.83086734 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0003   0.0002  -0.00000 -0.00000     1.21 s     -1.71
  p    2.4853   0.7937    0.0021   0.0002  -0.00003  0.00000    -0.00 ns     0.01
  d   20.5778   4.6051   -0.0100   0.0164   0.00612 -0.00016    -0.13 cor   -1.71
  f    0.3819   0.0614   -0.0001  -0.0001   0.00003 -0.00000    0.00
 sum  23.6808   6.0905   -0.0077   0.0167   0.00612 -0.00016     1.08 v+c   -0.63
 E_band         3.47790999 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7354   9.0000            -0.0013            0.00004
 E_band         4.89186622 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988363214133578     
 <SCF>:   QEL    21.910834353605587     
 <SCF>:   QEL    23.004034547286487     
 <SCF>:   QEL    24.084602017946374     
 <SCF>:   QEL    12.994823997359065     
 <SCF>:   QEL    21.917057424641193     
 <SCF>:   QEL    23.009808464050135     
 <SCF>:   QEL    24.090505903670252     

          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  12.98836  -0.01164  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91083  -0.08917  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00403   0.00403  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08460   0.08460   0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91706  -0.08294  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00981   0.00981  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09051   0.09051  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818158

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  3.5955D-04     B =  7.3769D-05
     rms-error for type  2:  V =  4.1651D-04     B =  5.9316D-05
     rms-error for type  3:  V =  2.3467D-04     B =  4.6323D-04
     rms-error for type  4:  V =  2.0406D-04     B =  1.4093D-04
     rms-error for type  5:  V =  3.5148D-04     B =  7.0049D-05
     rms-error for type  6:  V =  2.4715D-04     B =  9.2205D-05
     rms-error for type  7:  V =  3.9811D-04     B =  4.9837D-04
     rms-error for type  8:  V =  2.0568D-04     B =  2.6454D-04
     iter.  38     average:  V =  4.1651D-04     B =  4.9837D-04

     execution time for last iteration        11.099 sec


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


 *******************************************************************************
  38 ERR 0.417E-03 0.498E-03 EF  0.69785  0.00000 D  33.735 M  -0.0013   0.0000
     ETOT      -3090.29818158    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  =  -1.648

          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    -109.395782     2     2    core     -
          Al     1  13   2  s  1/2      -6.756899     2     4    core     -
          Al     1  13   2  p  1/2      -4.000062
          Al     1  13   2  p  3/2      -3.967727     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634314     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146006     2     4    core     -
          Ti     2  22   2  p  1/2     -31.701733
          Ti     2  22   2  p  3/2     -31.278739     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381043     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696451
          Ti     2  22   3  p  3/2      -1.648282     6    18    core     -

          V      3  23   1  s  1/2    -392.041835     2     2    core     -
          V      3  23   2  s  1/2     -42.997629     2     4    core     -
          V      3  23   2  p  1/2     -36.121928
          V      3  23   2  p  3/2     -35.601639     6    10    core     -
          V      3  23   3  s  1/2      -3.943006     2    12    core     -
          V      3  23   3  p  1/2      -2.086368
          V      3  23   3  p  3/2      -2.024883     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210200     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055517     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743718
          Cr     4  24   2  p  3/2     -40.110127     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494790     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464244
          Cr     4  24   3  p  3/2      -2.387504     6    18    core     -

          Al     5  13   1  s  1/2    -109.399054     2     2    core     -
          Al     5  13   2  s  1/2      -6.759319     2     4    core     -
          Al     5  13   2  p  1/2      -4.002512
          Al     5  13   2  p  3/2      -3.970172     6    10    core     -

          Ti     6  22   1  s  1/2    -355.637611     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149589     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705285
          Ti     6  22   2  p  3/2     -31.282292     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383723     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698903
          Ti     6  22   3  p  3/2      -1.650711     6    18    core     -

          V      7  23   1  s  1/2    -392.045031     2     2    core     -
          V      7  23   2  s  1/2     -43.000913     2     4    core     -
          V      7  23   2  p  1/2     -36.125201
          V      7  23   2  p  3/2     -35.604912     6    10    core     -
          V      7  23   3  s  1/2      -3.945686     2    12    core     -
          V      7  23   3  p  1/2      -2.088891
          V      7  23   3  p  3/2      -2.027387     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212300     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057507     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745717
          Cr     8  24   2  p  3/2     -40.112125     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496539     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465905
          Cr     8  24   3  p  3/2      -2.389154     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    -109.39578069      -345272.851    -0.997
   1   1s1/2  1/2  -1   2    -109.39578274       345272.847     0.997
                                                     -0.004     0.000

   1   2s1/2 -1/2  -1  12      -6.75689738       -23342.763    -1.000
   1   2s1/2  1/2  -1   2      -6.75689976        23342.761     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96772514        -3545.225    -1.000
   1   2p3/2 -1/2  -2   4      -3.96772616        -1181.648    -0.333
   1   2p1/2 -1/2   1   5      -4.00006270        -6007.542     0.333
   1   2p3/2  1/2  -2   3      -3.96772719         1181.836     0.333
   1   2p1/2  1/2   1   2      -4.00006168         6007.355    -0.333
   1   2p3/2  3/2  -2   2      -3.96772821         3545.224     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    -355.63431441     -1761354.440    -0.992
   2   1s1/2  1/2  -1   2    -355.63431363      1761354.443     0.992
                                                      0.004    -0.000

   2   2s1/2 -1/2  -1   8     -38.14600238      -154128.861    -0.999
   2   2s1/2  1/2  -1   2     -38.14600954       154128.817     0.999
                                                     -0.044     0.000

   2   2p3/2 -3/2  -2  10     -31.27873654       -25846.109    -0.998
   2   2p3/2 -1/2  -2   3     -31.27873831        -8615.278    -0.333
   2   2p1/2 -1/2   1   5     -31.70173385       -45067.549     0.332
   2   2p3/2  1/2  -2   7     -31.27874008         8615.459     0.333
   2   2p1/2  1/2   1   2     -31.70173213        45067.376    -0.332
   2   2p3/2  3/2  -2   2     -31.27874184        25846.101     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38103199       -21236.356    -1.000
   2   3s1/2  1/2  -1   3      -3.38105422        21236.358     1.000
                                                      0.001    -0.000

   2   3p3/2 -3/2  -2  14      -1.64827135        -2969.880    -1.000
   2   3p3/2 -1/2  -2   3      -1.64827870         -989.578    -0.334
   2   3p1/2 -1/2   1   5      -1.69645506        -5193.485     0.333
   2   3p3/2  1/2  -2   3      -1.64828606          990.342     0.333
   2   3p1/2  1/2   1   3      -1.69644770         5192.720    -0.333
   2   3p3/2  3/2  -2   3      -1.64829342         2969.881     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.039
                                      (S)            -0.039
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000017

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04183524     -2023733.125    -0.991
   3   1s1/2  1/2  -1   1    -392.04183533      2023733.153     0.991
                                                      0.028    -0.000

   3   2s1/2 -1/2  -1   7     -42.99773338      -180156.909    -0.998
   3   2s1/2  1/2  -1   3     -42.99752459       180158.069     0.998
                                                      1.160    -0.000

   3   2p3/2 -3/2  -2   9     -35.60172081       -30275.847    -0.998
   3   2p3/2 -1/2  -2   3     -35.60166614       -10094.648    -0.332
   3   2p1/2 -1/2   1   5     -36.12190124       -53010.641     0.331
   3   2p3/2  1/2  -2   3     -35.60161148        10089.318     0.333
   3   2p1/2  1/2   1   3     -36.12195475        53015.772    -0.332
   3   2p3/2  3/2  -2   2     -35.60155684        30276.043     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.94327622       -25399.064    -1.000
   3   3s1/2  1/2  -1   3      -3.94273483        25398.680     1.000
                                                     -0.384     0.000

   3   3p3/2 -3/2  -2  14      -2.02514789        -3601.930    -1.000
   3   3p3/2 -1/2  -2   4      -2.02497052        -1209.448    -0.326
   3   3p1/2 -1/2   1   5      -2.08628066        -6317.769     0.325
   3   3p3/2  1/2  -2   3      -2.02479418         1192.027     0.341
   3   3p1/2  1/2   1   3      -2.08645756         6335.278    -0.341
   3   3p3/2  3/2  -2   3      -2.02461884         3601.840     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.800
                                      (S)             0.804
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000146

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21020093     -2312160.135    -0.990
   4   1s1/2  1/2  -1   2    -430.21019826      2312160.219     0.990
                                                      0.084    -0.000

   4   2s1/2 -1/2  -1   7     -48.05576061      -209107.317    -0.998
   4   2s1/2  1/2  -1   3     -48.05527251       209110.046     0.998
                                                      2.729    -0.000

   4   2p3/2 -3/2  -2   9     -40.11031821       -35186.229    -0.998
   4   2p3/2 -1/2  -2   3     -40.11019069       -11734.760    -0.332
   4   2p1/2 -1/2   1   5     -40.74365614       -61877.265     0.331
   4   2p3/2  1/2  -2   3     -40.11006322        11722.890     0.333
   4   2p1/2  1/2   1   3     -40.74378078        61888.668    -0.332
   4   2p3/2  3/2  -2   3     -40.10993581        35186.689     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.49535815       -29945.665    -1.000
   4   3s1/2  1/2  -1   3      -4.49422089        29944.374     1.000
                                                     -1.291     0.000

   4   3p3/2 -3/2  -2  14      -2.38805517        -4285.955    -1.000
   4   3p3/2 -1/2  -2   4      -2.38768434        -1446.285    -0.320
   4   3p1/2 -1/2   1   5      -2.46406255        -7546.855     0.320
   4   3p3/2  1/2  -2   3      -2.38731709         1411.649     0.346
   4   3p1/2  1/2   1   3      -2.46443165         7581.781    -0.346
   4   3p3/2  3/2  -2   3      -2.38695331         4285.664     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      1.515
                                      (S)             1.522
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000113

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39905145      -345273.352    -0.997
   5   1s1/2  1/2  -1   2    -109.39905626       345273.348     0.997
                                                     -0.003     0.000

   5   2s1/2 -1/2  -1  12      -6.75931650       -23344.551    -1.000
   5   2s1/2  1/2  -1   2      -6.75932165        23344.551     1.000
                                                      0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97016869        -3545.653    -1.000
   5   2p3/2 -1/2  -2   3      -3.97017077        -1181.694    -0.333
   5   2p1/2 -1/2   1   5      -4.00251256        -6008.356     0.333
   5   2p3/2  1/2  -2   3      -3.97017285         1182.075     0.333
   5   2p1/2  1/2   1   2      -4.00251049         6007.976    -0.333
   5   2p3/2  3/2  -2   2      -3.97017492         3545.652     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    -355.63761171     -1761354.205    -0.992
   6   1s1/2  1/2  -1   2    -355.63760987      1761354.213     0.992
                                                      0.008    -0.000

   6   2s1/2 -1/2  -1   8     -38.14957553      -154128.793    -0.999
   6   2s1/2  1/2  -1   2     -38.14960153       154128.641     0.999
                                                     -0.153     0.000

   6   2p3/2 -3/2  -2  10     -31.28228237       -25846.046    -0.998
   6   2p3/2 -1/2  -2   3     -31.28228894        -8615.008    -0.333
   6   2p1/2 -1/2   1   5     -31.70528777       -45067.656     0.332
   6   2p3/2  1/2  -2   3     -31.28229550         8615.680     0.333
   6   2p1/2  1/2   1   2     -31.70528135        45067.011    -0.332
   6   2p3/2  3/2  -2   2     -31.28230207        25846.020     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38368551       -21241.236    -1.000
   6   3s1/2  1/2  -1   3      -3.38376099        21241.269     1.000
                                                      0.033    -0.000

   6   3p3/2 -3/2  -2  14      -1.65067421        -2970.996    -1.000
   6   3p3/2 -1/2  -2   3      -1.65069866         -989.065    -0.335
   6   3p1/2 -1/2   1   5      -1.69891507        -5196.289     0.334
   6   3p3/2  1/2  -2   3      -1.65072314          991.608     0.332
   6   3p1/2  1/2   1   3      -1.69889052         5193.736    -0.332
   6   3p3/2  3/2  -2   3      -1.65074765         2971.006     1.000
                                                      0.000    -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: -0.00000032

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04503130     -2023733.163    -0.991
   7   1s1/2  1/2  -1   1    -392.04503145      2023733.176     0.991
                                                      0.013    -0.000

   7   2s1/2 -1/2  -1   7     -43.00094906      -180157.315    -0.998
   7   2s1/2  1/2  -1   2     -43.00087679       180157.721     0.998
                                                      0.406    -0.000

   7   2p3/2 -3/2  -2   9     -35.60494047       -30275.894    -0.998
   7   2p3/2 -1/2  -2   3     -35.60492155       -10092.899    -0.333
   7   2p1/2 -1/2   1   5     -36.12519159       -53012.287     0.332
   7   2p3/2  1/2  -2   3     -35.60490262        10091.053     0.333
   7   2p1/2  1/2   1   3     -36.12521011        53014.063    -0.332
   7   2p3/2  3/2  -2   2     -35.60488370        30275.962     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  10      -3.94578040       -25402.687    -1.000
   7   3s1/2  1/2  -1   3      -3.94559224        25402.546     1.000
                                                     -0.141     0.000

   7   3p3/2 -3/2  -2  14      -2.02747951        -3602.806    -1.000
   7   3p3/2 -1/2  -2   4      -2.02741801        -1203.975    -0.331
   7   3p1/2 -1/2   1   5      -2.08886007        -6325.115     0.330
   7   3p3/2  1/2  -2   3      -2.02735663         1197.912     0.336
   7   3p1/2  1/2   1   3      -2.08892164         6331.207    -0.336
   7   3p3/2  3/2  -2   3      -2.02729538         3602.776     1.000
                                                     -0.001     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:  0.00000056

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21229832     -2312160.569    -0.990
   8   1s1/2  1/2  -1   2    -430.21230103      2312160.495     0.990
                                                     -0.074     0.000

   8   2s1/2 -1/2  -1   7     -48.05726677      -209110.169    -0.998
   8   2s1/2  1/2  -1   3     -48.05774747       209107.504     0.998
                                                     -2.665     0.000

   8   2p3/2 -3/2  -2   9     -40.11193639       -35186.722    -0.998
   8   2p3/2 -1/2  -2   3     -40.11206190       -11722.991    -0.333
   8   2p1/2 -1/2   1   5     -40.74577835       -61888.650     0.332
   8   2p3/2  1/2  -2   3     -40.11218745        11734.683     0.332
   8   2p1/2  1/2   1   3     -40.74565557        61877.416    -0.331
   8   2p3/2  3/2  -2   3     -40.11231305        35186.271     0.998
                                                      0.007     0.000

   8   3s1/2 -1/2  -1  11      -4.49597087       -29946.493    -1.000
   8   3s1/2  1/2  -1   3      -4.49710712        29947.547     1.000
                                                      1.055    -0.000

   8   3p3/2 -3/2  -2  14      -2.38859990        -4286.219    -1.000
   8   3p3/2 -1/2  -2   4      -2.38896555        -1411.742    -0.346
   8   3p1/2 -1/2   1   5      -2.46609342        -7582.731     0.346
   8   3p3/2  1/2  -2   3      -2.38933472         1446.551     0.320
   8   3p1/2  1/2   1   3      -2.46572272         7547.684    -0.320
   8   3p3/2  3/2  -2   3      -2.38970750         4286.458     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -1.676
                                      (S)            -1.684
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000124


 *******************************************************************************
                                <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       -0.0318343883
                  INT       -0.0318343883     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000008323
                  INT       -0.0000008323     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000001379
                  INT       -0.0000001379     RAT   1.0000000001
 IT   2  charge   DNS       -0.0392954765
                  INT       -0.0392954765     RAT   1.0000000000
 IT   2  spin     DNS        0.0000202100
                  INT        0.0000202100     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000033323
                  INT       -0.0000033323     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197929721
                  INT       -0.0197929721     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002326024
                  INT       -0.0002326024     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000117658
                  INT        0.0000117658     RAT   1.0000000000
 IT   4  charge   DNS        0.0014220821
                  INT        0.0014220821     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004242099
                  INT       -0.0004242099     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000074028
                  INT        0.0000074028     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320008780
                  INT       -0.0320008780     RAT   1.0000000000
 IT   5  spin     DNS        0.0000008680
                  INT        0.0000008680     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002910
                  INT       -0.0000002910     RAT   0.9999999999
 IT   6  charge   DNS       -0.0420101038
                  INT       -0.0420101038     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000207547
                  INT       -0.0000207547     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000049264
                  INT        0.0000049264     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251664031
                  INT       -0.0251664031     RAT   1.0000000000
 IT   7  spin     DNS        0.0000610159
                  INT        0.0000610159     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000007438
                  INT        0.0000007438     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039386439
                  INT       -0.0039386439     RAT   1.0000000000
 IT   8  spin     DNS        0.0005190217
                  INT        0.0005190217     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000068360
                  INT       -0.0000068360     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000269787
 <SCF>:     TOTDOSEF    33.7338782203  TOTDOSEFX   33.7338782203

 <CHRDNS>:  TOTNOS       9.0000269787  DQ           0.0000269787
 <CHRDNS>:  TOTDOS      33.7338782203  TOTDOSX     33.7338782203


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002698 els.
 E_F CORRECTION     -0.00000080
 NEW FERMI ENERGY    0.69784529


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0000  -0.0000   0.00000  0.00000    -0.06 s     -0.01
  p    1.7508   1.5391    0.0009   0.0000   0.00003 -0.00000    -0.00 ns    -0.00
  d    1.8095   0.3404    0.0012   0.0001  -0.00009 -0.00000    -0.00 cor   -0.01
  f    0.3863   0.0605    0.0004   0.0000  -0.00003 -0.00000   -0.00
 sum   4.1416   2.9884    0.0025   0.0001  -0.00009 -0.00000    -0.06 v+c   -0.07
 E_band         1.28203155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0001   0.0000   0.00000 -0.00000     0.03 s     -0.04
  p    2.7370   0.6867    0.0004   0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d   15.2111   2.5969   -0.0268   0.0001   0.00160 -0.00002    -0.00 cor   -0.04
  f    0.4132   0.0671    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  18.5893   3.9108   -0.0261   0.0001   0.00160 -0.00002     0.02 v+c   -0.02
 E_band         2.19093792 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0001   0.00000  0.00000    -0.54 s      0.80
  p    2.5969   0.7500    0.0009  -0.0002   0.00002 -0.00000     0.00 ns    -0.00
  d   18.6438   3.5881   -0.0239  -0.0063   0.00007  0.00012     0.06 cor    0.80
  f    0.3968   0.0639    0.0004   0.0000  -0.00003  0.00000   -0.00
 sum  21.8618   5.0040   -0.0227  -0.0065   0.00007  0.00012    -0.49 v+c    0.31
 E_band         2.83924690 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0001   0.00000  0.00000    -0.89 s      1.52
  p    2.5596   0.7868    0.0011  -0.0002   0.00002 -0.00000     0.00 ns    -0.01
  d   19.9868   4.6037    0.0273  -0.0147  -0.00541  0.00017     0.13 cor    1.52
  f    0.3813   0.0610    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  23.1539   6.0846    0.0287  -0.0150  -0.00542  0.00017    -0.76 v+c    0.75
 E_band         3.48418488 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0002   0.0001  -0.00000 -0.00000     0.25 s     -0.00
  p    1.7381   1.5400    0.0012   0.0001  -0.00004  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0006  -0.0001   0.00018  0.00000     0.00 cor   -0.00
  f    0.3841   0.0609   -0.0001  -0.0001   0.00003 -0.00000    0.00
 sum   4.2169   2.9948    0.0007  -0.0000   0.00017  0.00000     0.25 v+c    0.24
 E_band         1.27902205 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0003   0.0000  -0.00000 -0.00000     0.17 s     -0.11
  p    2.6450   0.6959    0.0027  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   14.5030   2.5954    0.0349   0.0006  -0.00114  0.00002     0.00 cor   -0.11
  f    0.4141   0.0674   -0.0001  -0.0001   0.00003 -0.00000    0.00
 sum  17.7976   3.9171    0.0379   0.0005  -0.00113  0.00003     0.18 v+c    0.07
 E_band         2.18370886 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0003  -0.0000  -0.00000  0.00000    -0.05 s      0.28
  p    2.5155   0.7582    0.0028  -0.0002  -0.00004  0.00000     0.00 ns    -0.00
  d   18.4384   3.5874    0.0419  -0.0007  -0.00176  0.00003     0.01 cor    0.28
  f    0.3975   0.0643   -0.0001  -0.0001   0.00003 -0.00000    0.00
 sum  21.5844   5.0098    0.0449  -0.0009  -0.00176  0.00003    -0.03 v+c    0.24
 E_band         2.83086574 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0003   0.0002  -0.00000 -0.00000     1.19 s     -1.68
  p    2.4850   0.7937    0.0021   0.0002  -0.00003  0.00000    -0.00 ns     0.01
  d   20.5769   4.6051   -0.0095   0.0161   0.00598 -0.00016    -0.13 cor   -1.68
  f    0.3819   0.0614   -0.0001  -0.0001   0.00003 -0.00000    0.00
 sum  23.6797   6.0905   -0.0071   0.0165   0.00599 -0.00016     1.06 v+c   -0.61
 E_band         3.47790168 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7339   9.0000            -0.0013            0.00004
 E_band         4.89186080 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988368738875247     
 <SCF>:   QEL    21.910834876803126     
 <SCF>:   QEL    23.004041163674220     
 <SCF>:   QEL    24.084594593814995     
 <SCF>:   QEL    12.994821322723627     
 <SCF>:   QEL    21.917058745488788     
 <SCF>:   QEL    23.009813374623423     
 <SCF>:   QEL    24.090496227859045     

          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  12.98837  -0.01163   0.00000    1  -0.00114   0.00080
       2   721  22  21.91083  -0.08917   0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459   0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91706  -0.08294  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00981   0.00981  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09050   0.09050  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818167

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  3.4069D-04     B =  7.4470D-05
     rms-error for type  2:  V =  3.6406D-04     B =  6.0349D-05
     rms-error for type  3:  V =  1.8568D-04     B =  4.5833D-04
     rms-error for type  4:  V =  2.2390D-04     B =  1.3928D-04
     rms-error for type  5:  V =  3.7073D-04     B =  7.0928D-05
     rms-error for type  6:  V =  2.4520D-04     B =  9.2786D-05
     rms-error for type  7:  V =  3.1047D-04     B =  4.9256D-04
     rms-error for type  8:  V =  1.9417D-04     B =  2.5856D-04
     iter.  39     average:  V =  3.7073D-04     B =  4.9256D-04

     execution time for last iteration        11.103 sec


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


 *******************************************************************************
  39 ERR 0.371E-03 0.493E-03 EF  0.69785 -0.00000 D  33.734 M  -0.0013   0.0000
     ETOT      -3090.29818167    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  =  -1.648

          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    -109.395797     2     2    core     -
          Al     1  13   2  s  1/2      -6.756903     2     4    core     -
          Al     1  13   2  p  1/2      -4.000067
          Al     1  13   2  p  3/2      -3.967731     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634369     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146036     2     4    core     -
          Ti     2  22   2  p  1/2     -31.701766
          Ti     2  22   2  p  3/2     -31.278772     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381048     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696456
          Ti     2  22   3  p  3/2      -1.648286     6    18    core     -

          V      3  23   1  s  1/2    -392.041864     2     2    core     -
          V      3  23   2  s  1/2     -42.997642     2     4    core     -
          V      3  23   2  p  1/2     -36.121943
          V      3  23   2  p  3/2     -35.601654     6    10    core     -
          V      3  23   3  s  1/2      -3.943006     2    12    core     -
          V      3  23   3  p  1/2      -2.086369
          V      3  23   3  p  3/2      -2.024884     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210263     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055547     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743753
          Cr     4  24   2  p  3/2     -40.110162     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494791     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464245
          Cr     4  24   3  p  3/2      -2.387506     6    18    core     -

          Al     5  13   1  s  1/2    -109.399063     2     2    core     -
          Al     5  13   2  s  1/2      -6.759319     2     4    core     -
          Al     5  13   2  p  1/2      -4.002512
          Al     5  13   2  p  3/2      -3.970172     6    10    core     -

          Ti     6  22   1  s  1/2    -355.637660     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149614     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705313
          Ti     6  22   2  p  3/2     -31.282320     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383727     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698906
          Ti     6  22   3  p  3/2      -1.650714     6    18    core     -

          V      7  23   1  s  1/2    -392.045057     2     2    core     -
          V      7  23   2  s  1/2     -43.000924     2     4    core     -
          V      7  23   2  p  1/2     -36.125213
          V      7  23   2  p  3/2     -35.604924     6    10    core     -
          V      7  23   3  s  1/2      -3.945687     2    12    core     -
          V      7  23   3  p  1/2      -2.088891
          V      7  23   3  p  3/2      -2.027388     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212366     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057539     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745754
          Cr     8  24   2  p  3/2     -40.112161     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496541     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465906
          Cr     8  24   3  p  3/2      -2.389155     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    -109.39579606      -345272.867    -0.997
   1   1s1/2  1/2  -1   2    -109.39579801       345272.862     0.997
                                                     -0.004     0.000

   1   2s1/2 -1/2  -1  12      -6.75690170       -23342.767    -1.000
   1   2s1/2  1/2  -1   2      -6.75690400        23342.765     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96772974        -3545.227    -1.000
   1   2p3/2 -1/2  -2   4      -3.96773073        -1181.651    -0.333
   1   2p1/2 -1/2   1   5      -4.00006725        -6007.541     0.333
   1   2p3/2  1/2  -2   3      -3.96773172         1181.833     0.333
   1   2p1/2  1/2   1   2      -4.00006626         6007.360    -0.333
   1   2p3/2  3/2  -2   2      -3.96773271         3545.226     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    -355.63436910     -1761354.472    -0.992
   2   1s1/2  1/2  -1   1    -355.63436848      1761354.475     0.992
                                                      0.002    -0.000

   2   2s1/2 -1/2  -1   8     -38.14603091      -154128.923    -0.999
   2   2s1/2  1/2  -1   2     -38.14604083       154128.864     0.999
                                                     -0.058     0.000

   2   2p3/2 -3/2  -2  10     -31.27876820       -25846.122    -0.998
   2   2p3/2 -1/2  -2   3     -31.27877072        -8615.243    -0.333
   2   2p1/2 -1/2   1   5     -31.70176722       -45067.607     0.332
   2   2p3/2  1/2  -2   7     -31.27877324         8615.501     0.333
   2   2p1/2  1/2   1   2     -31.70176476        45067.359    -0.332
   2   2p3/2  3/2  -2   2     -31.27877576        25846.112     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38103277       -21236.393    -1.000
   2   3s1/2  1/2  -1   3      -3.38106335        21236.395     1.000
                                                      0.002    -0.000

   2   3p3/2 -3/2  -2  14      -1.64827118        -2969.887    -1.000
   2   3p3/2 -1/2  -2   3      -1.64828133         -989.436    -0.334
   2   3p1/2 -1/2   1   5      -1.69646062        -5193.643     0.334
   2   3p3/2  1/2  -2   3      -1.64829148          990.490     0.333
   2   3p1/2  1/2   1   3      -1.69645046         5192.588    -0.333
   2   3p3/2  3/2  -2   3      -1.64830164         2969.888     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.054
                                      (S)            -0.054
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000025

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04186411     -2023733.149    -0.991
   3   1s1/2  1/2  -1   1    -392.04186428      2023733.174     0.991
                                                      0.025    -0.000

   3   2s1/2 -1/2  -1   7     -42.99773711      -180156.997    -0.998
   3   2s1/2  1/2  -1   3     -42.99754723       180158.051     0.998
                                                      1.055    -0.000

   3   2p3/2 -3/2  -2   9     -35.60172837       -30275.864    -0.998
   3   2p3/2 -1/2  -2   3     -35.60167867       -10094.408    -0.332
   3   2p1/2 -1/2   1   5     -36.12191883       -53010.887     0.332
   3   2p3/2  1/2  -2   3     -35.60162898        10089.562     0.333
   3   2p1/2  1/2   1   3     -36.12196747        53015.552    -0.332
   3   2p3/2  3/2  -2   2     -35.60157930        30276.042     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.94325246       -25399.055    -1.000
   3   3s1/2  1/2  -1   3      -3.94276030        25398.705     1.000
                                                     -0.350     0.000

   3   3p3/2 -3/2  -2  14      -2.02512462        -3601.928    -1.000
   3   3p3/2 -1/2  -2   4      -2.02496349        -1208.636    -0.326
   3   3p1/2 -1/2   1   5      -2.08628939        -6318.588     0.326
   3   3p3/2  1/2  -2   3      -2.02480321         1192.802     0.340
   3   3p1/2  1/2   1   3      -2.08645018         6334.502    -0.340
   3   3p3/2  3/2  -2   3      -2.02464376         3601.846     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.726
                                      (S)             0.730
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000132

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21026480     -2312160.178    -0.990
   4   1s1/2  1/2  -1   2    -430.21026212      2312160.265     0.990
                                                      0.087    -0.000

   4   2s1/2 -1/2  -1   7     -48.05580068      -209107.345    -0.998
   4   2s1/2  1/2  -1   3     -48.05529333       209110.181     0.998
                                                      2.836    -0.000

   4   2p3/2 -3/2  -2   9     -40.11036035       -35186.237    -0.998
   4   2p3/2 -1/2  -2   3     -40.11022782       -11734.999    -0.332
   4   2p1/2 -1/2   1   5     -40.74368866       -61877.071     0.331
   4   2p3/2  1/2  -2   3     -40.11009533        11722.663     0.333
   4   2p1/2  1/2   1   3     -40.74381820        61888.922    -0.332
   4   2p3/2  3/2  -2   3     -40.10996291        35186.715     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.49538239       -29945.713    -1.000
   4   3s1/2  1/2  -1   3      -4.49419983        29944.378     1.000
                                                     -1.335     0.000

   4   3p3/2 -3/2  -2  14      -2.38807867        -4285.965    -1.000
   4   3p3/2 -1/2  -2   4      -2.38769285        -1447.009    -0.320
   4   3p1/2 -1/2   1   5      -2.46405701        -7546.136     0.320
   4   3p3/2  1/2  -2   3      -2.38731091         1410.988     0.346
   4   3p1/2  1/2   1   3      -2.46444086         7582.458    -0.346
   4   3p3/2  3/2  -2   3      -2.38693273         4285.664     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      1.581
                                      (S)             1.588
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000118

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39906015      -345273.366    -0.997
   5   1s1/2  1/2  -1   2    -109.39906485       345273.363     0.997
                                                     -0.003     0.000

   5   2s1/2 -1/2  -1  12      -6.75931649       -23344.552    -1.000
   5   2s1/2  1/2  -1   2      -6.75932155        23344.552     1.000
                                                      0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97016881        -3545.654    -1.000
   5   2p3/2 -1/2  -2   3      -3.97017085        -1181.697    -0.333
   5   2p1/2 -1/2   1   5      -4.00251262        -6008.354     0.333
   5   2p3/2  1/2  -2   3      -3.97017289         1182.072     0.333
   5   2p1/2  1/2   1   2      -4.00251058         6007.980    -0.333
   5   2p3/2  3/2  -2   2      -3.97017494         3545.653     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    -355.63766071     -1761354.237    -0.992
   6   1s1/2  1/2  -1   2    -355.63765902      1761354.244     0.992
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   8     -38.14959991      -154128.850    -0.999
   6   2s1/2  1/2  -1   2     -38.14962822       154128.685     0.999
                                                     -0.165     0.000

   6   2p3/2 -3/2  -2  10     -31.28230965       -25846.058    -0.998
   6   2p3/2 -1/2  -2   3     -31.28231685        -8614.980    -0.333
   6   2p1/2 -1/2   1   5     -31.70531651       -45067.707     0.332
   6   2p3/2  1/2  -2   3     -31.28232405         8615.716     0.333
   6   2p1/2  1/2   1   2     -31.70530947        45066.998    -0.332
   6   2p3/2  3/2  -2   2     -31.28233125        25846.030     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38368589       -21241.264    -1.000
   6   3s1/2  1/2  -1   3      -3.38376838        21241.298     1.000
                                                      0.034    -0.000

   6   3p3/2 -3/2  -2  14      -1.65067388        -2971.002    -1.000
   6   3p3/2 -1/2  -2   3      -1.65070068         -988.946    -0.335
   6   3p1/2 -1/2   1   5      -1.69891954        -5196.420     0.335
   6   3p3/2  1/2  -2   3      -1.65072751          991.732     0.332
   6   3p1/2  1/2   1   3      -1.69889265         5193.624    -0.332
   6   3p3/2  3/2  -2   3      -1.65075437         2971.012     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: -0.00000039

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04505733     -2023733.187    -0.991
   7   1s1/2  1/2  -1   1    -392.04505756      2023733.197     0.991
                                                      0.010    -0.000

   7   2s1/2 -1/2  -1   7     -43.00094916      -180157.407    -0.998
   7   2s1/2  1/2  -1   2     -43.00089792       180157.696     0.998
                                                      0.289    -0.000

   7   2p3/2 -3/2  -2   9     -35.60494458       -30275.911    -0.998
   7   2p3/2 -1/2  -2   4     -35.60493117       -10092.632    -0.333
   7   2p1/2 -1/2   1   5     -36.12520681       -53012.559     0.332
   7   2p3/2  1/2  -2   3     -35.60491777        10091.325     0.333
   7   2p1/2  1/2   1   3     -36.12521993        53013.817    -0.332
   7   2p3/2  3/2  -2   2     -35.60490436        30275.960     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  10      -3.94575336       -25402.671    -1.000
   7   3s1/2  1/2  -1   3      -3.94561986        25402.567     1.000
                                                     -0.103     0.000

   7   3p3/2 -3/2  -2  14      -2.02745318        -3602.802    -1.000
   7   3p3/2 -1/2  -2   4      -2.02740957        -1203.088    -0.331
   7   3p1/2 -1/2   1   5      -2.08886938        -6326.007     0.331
   7   3p3/2  1/2  -2   3      -2.02736603         1198.787     0.335
   7   3p1/2  1/2   1   3      -2.08891306         6330.330    -0.335
   7   3p3/2  3/2  -2   3      -2.02732255         3602.780     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.196
                                      (S)             0.197
  *********************************************************


          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    -430.21236493     -2312160.613    -0.990
   8   1s1/2  1/2  -1   2    -430.21236759      2312160.542     0.990
                                                     -0.071     0.000

   8   2s1/2 -1/2  -1   7     -48.05731081      -209110.186    -0.998
   8   2s1/2  1/2  -1   3     -48.05776727       209107.656     0.998
                                                     -2.530     0.000

   8   2p3/2 -3/2  -2   9     -40.11198211       -35186.729    -0.998
   8   2p3/2 -1/2  -2   3     -40.11210130       -11723.291    -0.333
   8   2p1/2 -1/2   1   5     -40.74581187       -61888.400     0.332
   8   2p3/2  1/2  -2   3     -40.11222054        11734.394     0.332
   8   2p1/2  1/2   1   3     -40.74569526        61877.731    -0.331
   8   2p3/2  3/2  -2   3     -40.11233982        35186.301     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49600118       -29946.548    -1.000
   8   3s1/2  1/2  -1   3      -4.49708044        29947.547     1.000
                                                      0.999    -0.000

   8   3p3/2 -3/2  -2  14      -2.38862928        -4286.230    -1.000
   8   3p3/2 -1/2  -2   4      -2.38897679        -1412.580    -0.345
   8   3p1/2 -1/2   1   5      -2.46608555        -7581.899     0.345
   8   3p3/2  1/2  -2   3      -2.38932748         1445.646     0.321
   8   3p1/2  1/2   1   3      -2.46573341         7548.607    -0.321
   8   3p3/2  3/2  -2   3      -2.38968143         4286.457     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -1.594
                                      (S)            -1.601
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000119


 *******************************************************************************
                                <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       -0.0318343758
                  INT       -0.0318343758     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000003703
                  INT       -0.0000003703     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000001050
                  INT       -0.0000001050     RAT   0.9999999999
 IT   2  charge   DNS       -0.0392959679
                  INT       -0.0392959679     RAT   1.0000000000
 IT   2  spin     DNS        0.0000257838
                  INT        0.0000257838     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000032777
                  INT       -0.0000032777     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197930603
                  INT       -0.0197930603     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002163671
                  INT       -0.0002163671     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000111615
                  INT        0.0000111615     RAT   1.0000000000
 IT   4  charge   DNS        0.0014220118
                  INT        0.0014220118     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004312038
                  INT       -0.0004312038     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000072815
                  INT        0.0000072815     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320008325
                  INT       -0.0320008325     RAT   1.0000000000
 IT   5  spin     DNS        0.0000013664
                  INT        0.0000013664     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002527
                  INT       -0.0000002527     RAT   0.9999999999
 IT   6  charge   DNS       -0.0420106275
                  INT       -0.0420106275     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000158750
                  INT       -0.0000158750     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000049788
                  INT        0.0000049788     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251663935
                  INT       -0.0251663935     RAT   1.0000000000
 IT   7  spin     DNS        0.0000772702
                  INT        0.0000772702     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000000860
                  INT        0.0000000860     RAT   0.9999999999
 IT   8  charge   DNS       -0.0039385961
                  INT       -0.0039385961     RAT   1.0000000000
 IT   8  spin     DNS        0.0005060632
                  INT        0.0005060632     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000067549
                  INT       -0.0000067549     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000137292
 <SCF>:     TOTDOSEF    33.7340320663  TOTDOSEFX   33.7340320663

 <CHRDNS>:  TOTNOS       9.0000137292  DQ           0.0000137292
 <CHRDNS>:  TOTDOS      33.7340320663  TOTDOSX     33.7340320663


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001373 els.
 E_F CORRECTION     -0.00000041
 NEW FERMI ENERGY    0.69784488


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0001  -0.0000   0.00000  0.00000    -0.06 s     -0.01
  p    1.7508   1.5391    0.0008   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d    1.8096   0.3404    0.0012   0.0001  -0.00008 -0.00000    -0.00 cor   -0.01
  f    0.3863   0.0605    0.0004   0.0000  -0.00002 -0.00000   -0.00
 sum   4.1416   2.9884    0.0024   0.0001  -0.00008 -0.00000    -0.06 v+c   -0.07
 E_band         1.28203168 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0001   0.0000   0.00000 -0.00000     0.04 s     -0.05
  p    2.7370   0.6866    0.0004   0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d   15.2113   2.5969   -0.0267   0.0002   0.00153 -0.00002    -0.00 cor   -0.05
  f    0.4132   0.0671    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  18.5894   3.9108   -0.0260   0.0003   0.00153 -0.00002     0.04 v+c   -0.02
 E_band         2.19093448 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0001   0.00000  0.00000    -0.49 s      0.73
  p    2.5969   0.7500    0.0008  -0.0001   0.00002 -0.00000     0.00 ns    -0.00
  d   18.6439   3.5881   -0.0250  -0.0057   0.00012  0.00011     0.05 cor    0.73
  f    0.3968   0.0639    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  21.8619   5.0040   -0.0238  -0.0059   0.00011  0.00011    -0.44 v+c    0.29
 E_band         2.83924571 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0002   0.00000  0.00000    -0.93 s      1.59
  p    2.5596   0.7868    0.0010  -0.0002   0.00002  0.00000     0.00 ns    -0.01
  d   19.9868   4.6037    0.0282  -0.0152  -0.00572  0.00017     0.13 cor    1.58
  f    0.3813   0.0610    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  23.1540   6.0846    0.0295  -0.0156  -0.00573  0.00017    -0.80 v+c    0.78
 E_band         3.48418289 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0002   0.0001  -0.00000 -0.00000     0.24 s     -0.00
  p    1.7381   1.5400    0.0011   0.0001  -0.00004  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0006  -0.0001   0.00019  0.00000     0.00 cor   -0.00
  f    0.3841   0.0609   -0.0001  -0.0001   0.00003 -0.00000    0.00
 sum   4.2169   2.9948    0.0006  -0.0000   0.00018  0.00000     0.24 v+c    0.24
 E_band         1.27901973 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0003   0.0000  -0.00000 -0.00000     0.19 s     -0.12
  p    2.6450   0.6959    0.0027  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   14.5031   2.5954    0.0348   0.0007  -0.00119  0.00002     0.00 cor   -0.12
  f    0.4141   0.0674   -0.0001  -0.0001   0.00003 -0.00000    0.00
 sum  17.7977   3.9171    0.0377   0.0006  -0.00119  0.00003     0.19 v+c    0.07
 E_band         2.18370479 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0003  -0.0000  -0.00000 -0.00000     0.01 s      0.20
  p    2.5155   0.7582    0.0027  -0.0001  -0.00004  0.00000     0.00 ns    -0.00
  d   18.4384   3.5874    0.0410  -0.0001  -0.00170  0.00002     0.01 cor    0.20
  f    0.3975   0.0643   -0.0001  -0.0001   0.00003 -0.00000    0.00
 sum  21.5845   5.0098    0.0440  -0.0003  -0.00171  0.00002     0.02 v+c    0.21
 E_band         2.83086604 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0003   0.0002  -0.00000 -0.00000     1.15 s     -1.60
  p    2.4851   0.7937    0.0021   0.0002  -0.00003  0.00000    -0.00 ns     0.01
  d   20.5771   4.6051   -0.0087   0.0154   0.00561 -0.00015    -0.12 cor   -1.59
  f    0.3819   0.0614   -0.0001  -0.0001   0.00003 -0.00000    0.00
 sum  23.6799   6.0905   -0.0064   0.0158   0.00561 -0.00015     1.02 v+c   -0.57
 E_band         3.47790057 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7340   9.0000            -0.0013            0.00004
 E_band         4.89185743 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988374197392018     
 <SCF>:   QEL    21.910828234565525     
 <SCF>:   QEL    23.004042829399463     
 <SCF>:   QEL    24.084595806652640     
 <SCF>:   QEL    12.994817259443867     
 <SCF>:   QEL    21.917052424935584     
 <SCF>:   QEL    23.009819328145362     
 <SCF>:   QEL    24.090497896312648     

          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  12.98837  -0.01163   0.00000    1  -0.00114   0.00080
       2   721  22  21.91083  -0.08917  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404   0.00000    1  -0.00114   0.00080
       4   721  24  24.08460   0.08460   0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00982   0.00982  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09050   0.09050  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818164

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  3.1186D-04     B =  7.3952D-05
     rms-error for type  2:  V =  2.4306D-04     B =  6.1362D-05
     rms-error for type  3:  V =  1.6181D-04     B =  4.0016D-04
     rms-error for type  4:  V =  2.0574D-04     B =  1.3650D-04
     rms-error for type  5:  V =  3.3693D-04     B =  6.8910D-05
     rms-error for type  6:  V =  1.6136D-04     B =  1.0709D-04
     rms-error for type  7:  V =  2.1284D-04     B =  4.2906D-04
     rms-error for type  8:  V =  1.7972D-04     B =  2.4224D-04
     iter.  40     average:  V =  3.3693D-04     B =  4.2906D-04

     execution time for last iteration        11.103 sec


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


 *******************************************************************************
  40 ERR 0.337E-03 0.429E-03 EF  0.69784 -0.00000 D  33.734 M  -0.0013   0.0000
     ETOT      -3090.29818164    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  =  -1.648

          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    -109.395864     2     2    core     -
          Al     1  13   2  s  1/2      -6.756929     2     4    core     -
          Al     1  13   2  p  1/2      -4.000092
          Al     1  13   2  p  3/2      -3.967756     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634635     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146152     2     4    core     -
          Ti     2  22   2  p  1/2     -31.701899
          Ti     2  22   2  p  3/2     -31.278904     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381059     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696465
          Ti     2  22   3  p  3/2      -1.648296     6    18    core     -

          V      3  23   1  s  1/2    -392.042122     2     2    core     -
          V      3  23   2  s  1/2     -42.997755     2     4    core     -
          V      3  23   2  p  1/2     -36.122073
          V      3  23   2  p  3/2     -35.601783     6    10    core     -
          V      3  23   3  s  1/2      -3.943013     2    12    core     -
          V      3  23   3  p  1/2      -2.086375
          V      3  23   3  p  3/2      -2.024890     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210721     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055737     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743978
          Cr     4  24   2  p  3/2     -40.110384     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494798     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464252
          Cr     4  24   3  p  3/2      -2.387512     6    18    core     -

          Al     5  13   1  s  1/2    -109.399124     2     2    core     -
          Al     5  13   2  s  1/2      -6.759344     2     4    core     -
          Al     5  13   2  p  1/2      -4.002536
          Al     5  13   2  p  3/2      -3.970196     6    10    core     -

          Ti     6  22   1  s  1/2    -355.637906     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149717     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705433
          Ti     6  22   2  p  3/2     -31.282439     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383737     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698915
          Ti     6  22   3  p  3/2      -1.650723     6    18    core     -

          V      7  23   1  s  1/2    -392.045298     2     2    core     -
          V      7  23   2  s  1/2     -43.001024     2     4    core     -
          V      7  23   2  p  1/2     -36.125331
          V      7  23   2  p  3/2     -35.605041     6    10    core     -
          V      7  23   3  s  1/2      -3.945692     2    12    core     -
          V      7  23   3  p  1/2      -2.088896
          V      7  23   3  p  3/2      -2.027393     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212821     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057727     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745976
          Cr     8  24   2  p  3/2     -40.112381     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496547     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465913
          Cr     8  24   3  p  3/2      -2.389162     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    -109.39586371      -345272.951    -0.997
   1   1s1/2  1/2  -1   2    -109.39586444       345272.948     0.997
                                                     -0.003     0.000

   1   2s1/2 -1/2  -1  12      -6.75692807       -23342.773    -1.000
   1   2s1/2  1/2  -1   2      -6.75692907        23342.771     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96775566        -3545.231    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775612        -1181.701    -0.333
   1   2p1/2 -1/2   1   5      -4.00009216        -6007.500     0.333
   1   2p3/2  1/2  -2   3      -3.96775659         1181.786     0.333
   1   2p1/2  1/2   1   2      -4.00009170         6007.415    -0.333
   1   2p3/2  3/2  -2   2      -3.96775705         3545.230     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    -355.63463474     -1761354.682    -0.992
   2   1s1/2  1/2  -1   1    -355.63463460      1761354.681     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14614499      -154129.229    -0.999
   2   2s1/2  1/2  -1   2     -38.14615805       154129.155     0.999
                                                     -0.074     0.000

   2   2p3/2 -3/2  -2  10     -31.27889907       -25846.190    -0.998
   2   2p3/2 -1/2  -2   3     -31.27890250        -8615.219    -0.333
   2   2p1/2 -1/2   1   5     -31.70190112       -45067.768     0.332
   2   2p3/2  1/2  -2   3     -31.27890592         8615.570     0.333
   2   2p1/2  1/2   1   2     -31.70189777        45067.430    -0.332
   2   2p3/2  3/2  -2   2     -31.27890935        25846.178     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38103921       -21236.487    -1.000
   2   3s1/2  1/2  -1   3      -3.38107961        21236.488     1.000
                                                      0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64827577        -2969.907    -1.000
   2   3p3/2 -1/2  -2   3      -1.64828927         -989.269    -0.334
   2   3p1/2 -1/2   1   5      -1.69647224        -5193.850     0.334
   2   3p3/2  1/2  -2   3      -1.64830277          990.671     0.332
   2   3p1/2  1/2   1   3      -1.69645873         5192.448    -0.332
   2   3p3/2  3/2  -2   3      -1.64831629         2969.907     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.073
                                      (S)            -0.074
  *********************************************************


          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    -392.04212140     -2023733.364    -0.991
   3   1s1/2  1/2  -1   1    -392.04212167      2023733.381     0.991
                                                      0.017    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782539      -180157.440    -0.998
   3   2s1/2  1/2  -1   3     -42.99768370       180158.227     0.998
                                                      0.787    -0.000

   3   2p3/2 -3/2  -2   9     -35.60183831       -30275.955    -0.998
   3   2p3/2 -1/2  -2   3     -35.60180125       -10093.814    -0.333
   3   2p1/2 -1/2   1   5     -36.12205521       -53011.600     0.332
   3   2p3/2  1/2  -2   3     -35.60176420        10090.201     0.333
   3   2p1/2  1/2   1   3     -36.12209148        53015.078    -0.332
   3   2p3/2  3/2  -2   2     -35.60172715        30276.088     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.94319671       -25399.098    -1.000
   3   3s1/2  1/2  -1   3      -3.94282986        25398.837     1.000
                                                     -0.262     0.000

   3   3p3/2 -3/2  -2  14      -2.02506936        -3601.935    -1.000
   3   3p3/2 -1/2  -2   4      -2.02494948        -1206.583    -0.328
   3   3p1/2 -1/2   1   5      -2.08631588        -6320.687     0.328
   3   3p3/2  1/2  -2   3      -2.02483006         1194.786     0.338
   3   3p1/2  1/2   1   3      -2.08643568         6332.545    -0.338
   3   3p3/2  3/2  -2   3      -2.02471111         3601.873     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.540
                                      (S)             0.543
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000096

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21072259     -2312160.554    -0.990
   4   1s1/2  1/2  -1   2    -430.21071982      2312160.638     0.990
                                                      0.084    -0.000

   4   2s1/2 -1/2  -1   7     -48.05598632      -209107.975    -0.998
   4   2s1/2  1/2  -1   3     -48.05548841       209110.754     0.998
                                                      2.778    -0.000

   4   2p3/2 -3/2  -2   9     -40.11057911       -35186.375    -0.998
   4   2p3/2 -1/2  -2   3     -40.11044902       -11734.930    -0.332
   4   2p1/2 -1/2   1   5     -40.74391495       -61877.413     0.331
   4   2p3/2  1/2  -2   3     -40.11031899        11722.821     0.333
   4   2p1/2  1/2   1   3     -40.74404211        61889.046    -0.332
   4   2p3/2  3/2  -2   3     -40.11018900        35186.844     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.49537869       -29945.808    -1.000
   4   3s1/2  1/2  -1   3      -4.49421634        29944.527     1.000
                                                     -1.281     0.000

   4   3p3/2 -3/2  -2  14      -2.38807574        -4285.984    -1.000
   4   3p3/2 -1/2  -2   4      -2.38769630        -1446.709    -0.320
   4   3p1/2 -1/2   1   5      -2.46406697        -7546.494     0.320
   4   3p3/2  1/2  -2   3      -2.38732061         1411.279     0.346
   4   3p1/2  1/2   1   3      -2.46444449         7582.213    -0.346
   4   3p3/2  3/2  -2   3      -2.38694857         4285.694     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      1.574
                                      (S)             1.581
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000117

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39912223      -345273.447    -0.997
   5   1s1/2  1/2  -1   2    -109.39912568       345273.445     0.997
                                                     -0.003     0.000

   5   2s1/2 -1/2  -1  12      -6.75934245       -23344.552    -1.000
   5   2s1/2  1/2  -1   2      -6.75934618        23344.552     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97019396        -3545.656    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019547        -1181.747    -0.333
   5   2p1/2 -1/2   1   5      -4.00253673        -6008.310     0.333
   5   2p3/2  1/2  -2   2      -3.97019698         1182.024     0.333
   5   2p1/2  1/2   1   2      -4.00253522         6008.034    -0.333
   5   2p3/2  3/2  -2   2      -3.97019848         3545.656     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    -355.63790632     -1761354.439    -0.992
   6   1s1/2  1/2  -1   2    -355.63790510      1761354.443     0.992
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   8     -38.14970231      -154129.132    -0.999
   6   2s1/2  1/2  -1   2     -38.14973169       154128.963     0.999
                                                     -0.169     0.000

   6   2p3/2 -3/2  -2  10     -31.28242770       -25846.122    -0.998
   6   2p3/2 -1/2  -2   3     -31.28243526        -8614.983    -0.333
   6   2p1/2 -1/2   1   5     -31.70543643       -45067.834     0.332
   6   2p3/2  1/2  -2   3     -31.28244281         8615.756     0.333
   6   2p1/2  1/2   1   2     -31.70542904        45067.090    -0.332
   6   2p3/2  3/2  -2   2     -31.28245037        25846.093     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38369372       -21241.339    -1.000
   6   3s1/2  1/2  -1   3      -3.38377984        21241.370     1.000
                                                      0.032    -0.000

   6   3p3/2 -3/2  -2  14      -1.65068032        -2971.017    -1.000
   6   3p3/2 -1/2  -2   3      -1.65070843         -988.883    -0.335
   6   3p1/2 -1/2   1   5      -1.69892886        -5196.514     0.335
   6   3p3/2  1/2  -2   3      -1.65073657          991.806     0.332
   6   3p1/2  1/2   1   3      -1.69890067         5193.582    -0.332
   6   3p3/2  3/2  -2   3      -1.65076474         2971.027     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: -0.00000048

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04529741     -2023733.397    -0.991
   7   1s1/2  1/2  -1   1    -392.04529767      2023733.399     0.991
                                                      0.002    -0.000

   7   2s1/2 -1/2  -1   7     -43.00102327      -180157.848    -0.998
   7   2s1/2  1/2  -1   2     -43.00102492       180157.843     0.998
                                                     -0.005     0.000

   7   2p3/2 -3/2  -2   9     -35.60504013       -30276.001    -0.998
   7   2p3/2 -1/2  -2   3     -35.60504058       -10091.978    -0.333
   7   2p1/2 -1/2   1   5     -36.12533118       -53013.323     0.332
   7   2p3/2  1/2  -2   2     -35.60504103        10092.022     0.333
   7   2p1/2  1/2   1   2     -36.12533074        53013.280    -0.332
   7   2p3/2  3/2  -2   2     -35.60504149        30276.000     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94568975       -25402.687    -1.000
   7   3s1/2  1/2  -1   2      -3.94569368        25402.682     1.000
                                                     -0.005     0.000

   7   3p3/2 -3/2  -2  14      -2.02739070        -3602.804    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739196        -1200.873    -0.333
   7   3p1/2 -1/2   1   5      -2.08889675        -6328.260     0.333
   7   3p3/2  1/2  -2   2      -2.02739322         1200.997     0.333
   7   3p1/2  1/2   1   2      -2.08889549         6328.136    -0.333
   7   3p3/2  3/2  -2   2      -2.02739448         3602.804     1.000
                                                      0.000     0.000

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


          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    -430.21281996     -2312160.987    -0.990
   8   1s1/2  1/2  -1   2    -430.21282240      2312160.917     0.990
                                                     -0.070     0.000

   8   2s1/2 -1/2  -1   7     -48.05750391      -209110.758    -0.998
   8   2s1/2  1/2  -1   3     -48.05794958       209108.283     0.998
                                                     -2.475     0.000

   8   2p3/2 -3/2  -2   9     -40.11220609       -35186.857    -0.998
   8   2p3/2 -1/2  -2   3     -40.11232244       -11723.468    -0.333
   8   2p1/2 -1/2   1   5     -40.74603285       -61888.504     0.332
   8   2p3/2  1/2  -2   3     -40.11243883        11734.306     0.332
   8   2p1/2  1/2   1   3     -40.74591903        61878.090    -0.331
   8   2p3/2  3/2  -2   3     -40.11255527        35186.438     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49602091       -29946.662    -1.000
   8   3s1/2  1/2  -1   3      -4.49707305        29947.665     1.000
                                                      1.003    -0.000

   8   3p3/2 -3/2  -2  14      -2.38864923        -4286.253    -1.000
   8   3p3/2 -1/2  -2   4      -2.38898783        -1412.998    -0.345
   8   3p1/2 -1/2   1   5      -2.46608763        -7581.529     0.345
   8   3p3/2  1/2  -2   3      -2.38932945         1445.209     0.321
   8   3p1/2  1/2   1   3      -2.46574456         7549.092    -0.321
   8   3p3/2  3/2  -2   3      -2.38967416         4286.480     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.534
                                      (S)            -1.541
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000114


 *******************************************************************************
                                <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       -0.0318343452
                  INT       -0.0318343452     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000007464
                  INT       -0.0000007464     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000000034
                  INT       -0.0000000034     RAT   0.9999999956
 IT   2  charge   DNS       -0.0392960482
                  INT       -0.0392960482     RAT   1.0000000000
 IT   2  spin     DNS        0.0000330040
                  INT        0.0000330040     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000039142
                  INT       -0.0000039142     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197930420
                  INT       -0.0197930420     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001863212
                  INT       -0.0001863212     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000089918
                  INT        0.0000089918     RAT   1.0000000000
 IT   4  charge   DNS        0.0014217572
                  INT        0.0014217572     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004353257
                  INT       -0.0004353257     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000065261
                  INT        0.0000065261     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007932
                  INT       -0.0320007932     RAT   1.0000000000
 IT   5  spin     DNS        0.0000012197
                  INT        0.0000012197     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001509
                  INT       -0.0000001509     RAT   1.0000000001
 IT   6  charge   DNS       -0.0420106409
                  INT       -0.0420106409     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000112533
                  INT       -0.0000112533     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000043880
                  INT        0.0000043880     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251661344
                  INT       -0.0251661344     RAT   1.0000000000
 IT   7  spin     DNS        0.0001040520
                  INT        0.0001040520     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000020957
                  INT       -0.0000020957     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039389315
                  INT       -0.0039389315     RAT   1.0000000000
 IT   8  spin     DNS        0.0004821213
                  INT        0.0004821213     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000072266
                  INT       -0.0000072266     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000094926
 <SCF>:     TOTDOSEF    33.7340558389  TOTDOSEFX   33.7340558389

 <CHRDNS>:  TOTNOS       9.0000094926  DQ           0.0000094926
 <CHRDNS>:  TOTDOS      33.7340558389  TOTDOSX     33.7340558389


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000949 els.
 E_F CORRECTION     -0.00000028
 NEW FERMI ENERGY    0.69784460


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0001  -0.0000   0.00000  0.00000    -0.10 s     -0.01
  p    1.7508   1.5391    0.0004   0.0000   0.00003 -0.00000    -0.00 ns    -0.00
  d    1.8096   0.3404    0.0011   0.0001  -0.00009 -0.00000    -0.00 cor   -0.01
  f    0.3863   0.0605    0.0004   0.0001  -0.00002  0.00000   -0.00
 sum   4.1415   2.9884    0.0018   0.0001  -0.00009 -0.00000    -0.10 v+c   -0.11
 E_band         1.28203264 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0002   0.0000   0.00000 -0.00000     0.04 s     -0.07
  p    2.7370   0.6866   -0.0003   0.0001   0.00002 -0.00000    -0.00 ns     0.00
  d   15.2114   2.5969   -0.0282   0.0003   0.00142 -0.00003    -0.01 cor   -0.07
  f    0.4132   0.0671    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  18.5895   3.9108   -0.0283   0.0004   0.00142 -0.00003     0.03 v+c   -0.04
 E_band         2.19093524 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0001   0.00000  0.00000    -0.39 s      0.54
  p    2.5969   0.7500    0.0001  -0.0001   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6440   3.5881   -0.0288  -0.0045   0.00038  0.00009     0.04 cor    0.54
  f    0.3968   0.0639    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  21.8619   5.0040   -0.0284  -0.0046   0.00038  0.00009    -0.35 v+c    0.19
 E_band         2.83924395 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0002   0.00000  0.00000    -0.96 s      1.58
  p    2.5596   0.7869    0.0004  -0.0002   0.00002 -0.00000     0.00 ns    -0.01
  d   19.9868   4.6037    0.0257  -0.0151  -0.00572  0.00017     0.13 cor    1.57
  f    0.3813   0.0610    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  23.1539   6.0846    0.0263  -0.0155  -0.00573  0.00017    -0.83 v+c    0.74
 E_band         3.48417514 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0001  -0.00000 -0.00000     0.20 s     -0.00
  p    1.7381   1.5400    0.0006   0.0001  -0.00004  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0006  -0.0001   0.00017  0.00000     0.00 cor   -0.00
  f    0.3841   0.0609   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum   4.2169   2.9948    0.0000  -0.0000   0.00017  0.00000     0.20 v+c    0.20
 E_band         1.27901941 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0003   0.0000  -0.00000 -0.00000     0.18 s     -0.13
  p    2.6450   0.6959    0.0020  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   14.5032   2.5954    0.0322   0.0008  -0.00124  0.00002     0.00 cor   -0.13
  f    0.4141   0.0674   -0.0001  -0.0001   0.00003 -0.00000    0.00
 sum  17.7978   3.9171    0.0343   0.0007  -0.00124  0.00002     0.18 v+c    0.05
 E_band         2.18370685 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0003   0.0000  -0.00000 -0.00000     0.12 s     -0.01
  p    2.5155   0.7582    0.0020  -0.0001  -0.00004  0.00000     0.00 ns     0.00
  d   18.4384   3.5874    0.0373   0.0012  -0.00142 -0.00001    -0.01 cor   -0.01
  f    0.3975   0.0643   -0.0001  -0.0001   0.00003 -0.00000    0.00
 sum  21.5844   5.0098    0.0394   0.0011  -0.00142 -0.00001     0.11 v+c    0.11
 E_band         2.83086526 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0002   0.0002  -0.00000 -0.00000     1.07 s     -1.54
  p    2.4850   0.7937    0.0015   0.0002  -0.00003  0.00000    -0.00 ns     0.01
  d   20.5771   4.6051   -0.0100   0.0149   0.00535 -0.00015    -0.12 cor   -1.53
  f    0.3819   0.0614   -0.0001  -0.0001   0.00003 -0.00000    0.00
 sum  23.6799   6.0905   -0.0085   0.0152   0.00535 -0.00015     0.95 v+c   -0.58
 E_band         3.47789203 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7341   9.0000            -0.0007            0.00002
 E_band         4.89185366 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988381186309192     
 <SCF>:   QEL    21.910828208123633     
 <SCF>:   QEL    23.004041132951524     
 <SCF>:   QEL    24.084590052819255     
 <SCF>:   QEL    12.994819213195548     
 <SCF>:   QEL    21.917055763299590     
 <SCF>:   QEL    23.009821231079012     
 <SCF>:   QEL    24.090490288994076     

          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  12.98838  -0.01162  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91083  -0.08917  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404   0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91706  -0.08294   0.00000    2   0.00114  -0.00080
       7   721  23  23.00982   0.00982   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818148

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.6383D-04     B =  6.3929D-05
     rms-error for type  2:  V =  1.8363D-04     B =  1.1345D-04
     rms-error for type  3:  V =  1.1350D-04     B =  2.2055D-04
     rms-error for type  4:  V =  1.1467D-04     B =  1.1578D-04
     rms-error for type  5:  V =  1.7241D-04     B =  5.4549D-05
     rms-error for type  6:  V =  1.4698D-04     B =  1.5466D-04
     rms-error for type  7:  V =  1.3098D-04     B =  2.3362D-04
     rms-error for type  8:  V =  9.5456D-05     B =  2.0593D-04
     iter.  41     average:  V =  1.8363D-04     B =  2.3362D-04

     execution time for last iteration        11.100 sec


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


 *******************************************************************************
  41 ERR 0.184E-03 0.234E-03 EF  0.69784 -0.00000 D  33.734 M  -0.0007   0.0000
     ETOT      -3090.29818148    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  =  -1.648

          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    -109.395869     2     2    core     -
          Al     1  13   2  s  1/2      -6.756929     2     4    core     -
          Al     1  13   2  p  1/2      -4.000092
          Al     1  13   2  p  3/2      -3.967757     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634650     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146161     2     4    core     -
          Ti     2  22   2  p  1/2     -31.701909
          Ti     2  22   2  p  3/2     -31.278914     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381061     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696467
          Ti     2  22   3  p  3/2      -1.648298     6    18    core     -

          V      3  23   1  s  1/2    -392.042132     2     2    core     -
          V      3  23   2  s  1/2     -42.997761     2     4    core     -
          V      3  23   2  p  1/2     -36.122080
          V      3  23   2  p  3/2     -35.601789     6    10    core     -
          V      3  23   3  s  1/2      -3.943015     2    12    core     -
          V      3  23   3  p  1/2      -2.086376
          V      3  23   3  p  3/2      -2.024891     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210740     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055748     2     4    core     -
          Cr     4  24   2  p  1/2     -40.743990
          Cr     4  24   2  p  3/2     -40.110396     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494799     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464253
          Cr     4  24   3  p  3/2      -2.387513     6    18    core     -

          Al     5  13   1  s  1/2    -109.399128     2     2    core     -
          Al     5  13   2  s  1/2      -6.759344     2     4    core     -
          Al     5  13   2  p  1/2      -4.002536
          Al     5  13   2  p  3/2      -3.970197     6    10    core     -

          Ti     6  22   1  s  1/2    -355.637920     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149725     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705442
          Ti     6  22   2  p  3/2     -31.282448     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383739     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698916
          Ti     6  22   3  p  3/2      -1.650724     6    18    core     -

          V      7  23   1  s  1/2    -392.045308     2     2    core     -
          V      7  23   2  s  1/2     -43.001030     2     4    core     -
          V      7  23   2  p  1/2     -36.125338
          V      7  23   2  p  3/2     -35.605047     6    10    core     -
          V      7  23   3  s  1/2      -3.945693     2    12    core     -
          V      7  23   3  p  1/2      -2.088897
          V      7  23   3  p  3/2      -2.027394     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212840     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057738     2     4    core     -
          Cr     8  24   2  p  1/2     -40.745988
          Cr     8  24   2  p  3/2     -40.112393     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496548     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465914
          Cr     8  24   3  p  3/2      -2.389163     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    -109.39586837      -345272.957    -0.997
   1   1s1/2  1/2  -1   2    -109.39586904       345272.954     0.997
                                                     -0.003     0.000

   1   2s1/2 -1/2  -1  12      -6.75692829       -23342.774    -1.000
   1   2s1/2  1/2  -1   2      -6.75692921        23342.772     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96775601        -3545.231    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775645        -1181.704    -0.333
   1   2p1/2 -1/2   1   5      -4.00009246        -6007.498     0.333
   1   2p3/2  1/2  -2   3      -3.96775688         1181.783     0.333
   1   2p1/2  1/2   1   2      -4.00009203         6007.419    -0.333
   1   2p3/2  3/2  -2   2      -3.96775731         3545.230     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    -355.63464978     -1761354.690    -0.992
   2   1s1/2  1/2  -1   1    -355.63464966      1761354.689     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14615430      -154129.242    -0.999
   2   2s1/2  1/2  -1   2     -38.14616690       154129.171     0.999
                                                     -0.071     0.000

   2   2p3/2 -3/2  -2  10     -31.27890904       -25846.193    -0.998
   2   2p3/2 -1/2  -2   3     -31.27891234        -8615.227    -0.333
   2   2p1/2 -1/2   1   5     -31.70191090       -45067.767     0.332
   2   2p3/2  1/2  -2   3     -31.27891565         8615.565     0.333
   2   2p1/2  1/2   1   2     -31.70190767        45067.441    -0.332
   2   2p3/2  3/2  -2   2     -31.27891895        25846.181     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38104196       -21236.498    -1.000
   2   3s1/2  1/2  -1   3      -3.38108097        21236.499     1.000
                                                      0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64827823        -2969.909    -1.000
   2   3p3/2 -1/2  -2   3      -1.64829127         -989.293    -0.334
   2   3p1/2 -1/2   1   5      -1.69647382        -5193.830     0.334
   2   3p3/2  1/2  -2   3      -1.64830432          990.648     0.333
   2   3p1/2  1/2   1   3      -1.69646077         5192.475    -0.332
   2   3p3/2  3/2  -2   3      -1.64831738         2969.909     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.071
                                      (S)            -0.071
  *********************************************************


          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    -392.04213156     -2023733.369    -0.991
   3   1s1/2  1/2  -1   1    -392.04213183      2023733.386     0.991
                                                      0.017    -0.000

   3   2s1/2 -1/2  -1   7     -42.99783091      -180157.454    -0.998
   3   2s1/2  1/2  -1   3     -42.99769058       180158.234     0.998
                                                      0.780    -0.000

   3   2p3/2 -3/2  -2   9     -35.60184447       -30275.958    -0.998
   3   2p3/2 -1/2  -2   3     -35.60180776       -10093.798    -0.333
   3   2p1/2 -1/2   1   5     -36.12206212       -53011.620     0.332
   3   2p3/2  1/2  -2   3     -35.60177106        10090.219     0.333
   3   2p1/2  1/2   1   3     -36.12209804        53015.066    -0.332
   3   2p3/2  3/2  -2   2     -35.60173437        30276.089     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.94319622       -25399.103    -1.000
   3   3s1/2  1/2  -1   3      -3.94283286        25398.844     1.000
                                                     -0.259     0.000

   3   3p3/2 -3/2  -2  14      -2.02506880        -3601.936    -1.000
   3   3p3/2 -1/2  -2   4      -2.02495006        -1206.526    -0.328
   3   3p1/2 -1/2   1   5      -2.08631760        -6320.747     0.328
   3   3p3/2  1/2  -2   3      -2.02483178         1194.842     0.338
   3   3p1/2  1/2   1   3      -2.08643627         6332.491    -0.338
   3   3p3/2  3/2  -2   3      -2.02471396         3601.875     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.535
                                      (S)             0.537
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000095

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21074091     -2312160.563    -0.990
   4   1s1/2  1/2  -1   2    -430.21073816      2312160.646     0.990
                                                      0.083    -0.000

   4   2s1/2 -1/2  -1   7     -48.05599588      -209108.003    -0.998
   4   2s1/2  1/2  -1   3     -48.05549992       209110.770     0.998
                                                      2.767    -0.000

   4   2p3/2 -3/2  -2   9     -40.11058993       -35186.380    -0.998
   4   2p3/2 -1/2  -2   3     -40.11046035       -11734.907    -0.332
   4   2p1/2 -1/2   1   5     -40.74392688       -61877.443     0.331
   4   2p3/2  1/2  -2   3     -40.11033083        11722.846     0.333
   4   2p1/2  1/2   1   3     -40.74405354        61889.031    -0.332
   4   2p3/2  3/2  -2   3     -40.11020135        35186.847     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.49537754       -29945.816    -1.000
   4   3s1/2  1/2  -1   3      -4.49421952        29944.542     1.000
                                                     -1.273     0.000

   4   3p3/2 -3/2  -2  14      -2.38807458        -4285.985    -1.000
   4   3p3/2 -1/2  -2   4      -2.38769654        -1446.642    -0.320
   4   3p1/2 -1/2   1   5      -2.46406857        -7546.566     0.320
   4   3p3/2  1/2  -2   3      -2.38732222         1411.341     0.346
   4   3p1/2  1/2   1   3      -2.46444471         7582.154    -0.346
   4   3p3/2  3/2  -2   3      -2.38695152         4285.697     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      1.571
                                      (S)             1.578
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000117

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39912657      -345273.453    -0.997
   5   1s1/2  1/2  -1   2    -109.39912996       345273.451     0.997
                                                     -0.002     0.000

   5   2s1/2 -1/2  -1  12      -6.75934267       -23344.553    -1.000
   5   2s1/2  1/2  -1   2      -6.75934633        23344.552     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97019430        -3545.657    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019578        -1181.750    -0.333
   5   2p1/2 -1/2   1   5      -4.00253701        -6008.307     0.333
   5   2p3/2  1/2  -2   2      -3.97019725         1182.021     0.333
   5   2p1/2  1/2   1   2      -4.00253554         6008.037    -0.333
   5   2p3/2  3/2  -2   2      -3.97019873         3545.656     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    -355.63792068     -1761354.447    -0.992
   6   1s1/2  1/2  -1   2    -355.63791948      1761354.450     0.992
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   8     -38.14971106      -154129.144    -0.999
   6   2s1/2  1/2  -1   2     -38.14973980       154128.979     0.999
                                                     -0.165     0.000

   6   2p3/2 -3/2  -2  10     -31.28243707       -25846.124    -0.998
   6   2p3/2 -1/2  -2   3     -31.28244446        -8614.992    -0.333
   6   2p1/2 -1/2   1   5     -31.70544552       -45067.831     0.332
   6   2p3/2  1/2  -2   3     -31.28245185         8615.748     0.333
   6   2p1/2  1/2   1   2     -31.70543829        45067.103    -0.332
   6   2p3/2  3/2  -2   2     -31.28245924        25846.096     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38369655       -21241.348    -1.000
   6   3s1/2  1/2  -1   3      -3.38378076        21241.379     1.000
                                                      0.031    -0.000

   6   3p3/2 -3/2  -2  14      -1.65068290        -2971.019    -1.000
   6   3p3/2 -1/2  -2   3      -1.65071038         -988.916    -0.335
   6   3p1/2 -1/2   1   5      -1.69893022        -5196.484     0.335
   6   3p3/2  1/2  -2   3      -1.65073789          991.774     0.332
   6   3p1/2  1/2   1   3      -1.69890265         5193.618    -0.332
   6   3p3/2  3/2  -2   3      -1.65076543         2971.029     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.129
                                      (S)            -0.130
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000047

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04530767     -2023733.403    -0.991
   7   1s1/2  1/2  -1   1    -392.04530792      2023733.404     0.991
                                                      0.001    -0.000

   7   2s1/2 -1/2  -1   7     -43.00102866      -180157.863    -0.998
   7   2s1/2  1/2  -1   2     -43.00103171       180157.850     0.998
                                                     -0.013     0.000

   7   2p3/2 -3/2  -2   9     -35.60504618       -30276.004    -0.998
   7   2p3/2 -1/2  -2   3     -35.60504700       -10091.961    -0.333
   7   2p1/2 -1/2   1   5     -36.12533800       -53013.344     0.332
   7   2p3/2  1/2  -2   6     -35.60504781        10092.041     0.333
   7   2p1/2  1/2   1   2     -36.12533720        53013.267    -0.332
   7   2p3/2  3/2  -2   2     -35.60504863        30276.002     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94568921       -25402.691    -1.000
   7   3s1/2  1/2  -1   3      -3.94569673        25402.689     1.000
                                                     -0.002     0.000

   7   3p3/2 -3/2  -2  14      -2.02739010        -3602.805    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739252        -1200.815    -0.333
   7   3p1/2 -1/2   1   5      -2.08889851        -6328.320     0.333
   7   3p3/2  1/2  -2   3      -2.02739495         1201.055     0.333
   7   3p1/2  1/2   1   3      -2.08889608         6328.080    -0.333
   7   3p3/2  3/2  -2   3      -2.02739738         3602.806     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:  0.00000002

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21283902     -2312160.997    -0.990
   8   1s1/2  1/2  -1   2    -430.21284146      2312160.927     0.990
                                                     -0.070     0.000

   8   2s1/2 -1/2  -1   7     -48.05751473      -209110.781    -0.998
   8   2s1/2  1/2  -1   3     -48.05796047       209108.306     0.998
                                                     -2.475     0.000

   8   2p3/2 -3/2  -2   9     -40.11221801       -35186.861    -0.998
   8   2p3/2 -1/2  -2   3     -40.11233438       -11723.468    -0.333
   8   2p1/2 -1/2   1   5     -40.74604491       -61888.513     0.332
   8   2p3/2  1/2  -2   3     -40.11245079        11734.309     0.332
   8   2p1/2  1/2   1   3     -40.74593106        61878.098    -0.331
   8   2p3/2  3/2  -2   3     -40.11256725        35186.443     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49602193       -29946.671    -1.000
   8   3s1/2  1/2  -1   3      -4.49707400        29947.678     1.000
                                                      1.007    -0.000

   8   3p3/2 -3/2  -2  14      -2.38865018        -4286.255    -1.000
   8   3p3/2 -1/2  -2   4      -2.38898873        -1413.001    -0.345
   8   3p1/2 -1/2   1   5      -2.46608851        -7581.531     0.345
   8   3p3/2  1/2  -2   3      -2.38933029         1445.207     0.321
   8   3p1/2  1/2   1   3      -2.46574549         7549.098    -0.321
   8   3p3/2  3/2  -2   3      -2.38967494         4286.482     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.532
                                      (S)            -1.539
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000114


 *******************************************************************************
                                <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       -0.0318343403
                  INT       -0.0318343403     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000007801
                  INT       -0.0000007801     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000000015
                  INT       -0.0000000015     RAT   1.0000000167
 IT   2  charge   DNS       -0.0392959209
                  INT       -0.0392959209     RAT   1.0000000000
 IT   2  spin     DNS        0.0000326217
                  INT        0.0000326217     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000039188
                  INT       -0.0000039188     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197928707
                  INT       -0.0197928707     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001855991
                  INT       -0.0001855991     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000089160
                  INT        0.0000089160     RAT   1.0000000000
 IT   4  charge   DNS        0.0014216968
                  INT        0.0014216968     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004346049
                  INT       -0.0004346049     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000064838
                  INT        0.0000064838     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007866
                  INT       -0.0320007866     RAT   1.0000000000
 IT   5  spin     DNS        0.0000011867
                  INT        0.0000011867     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001491
                  INT       -0.0000001491     RAT   0.9999999998
 IT   6  charge   DNS       -0.0420105569
                  INT       -0.0420105569     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000116220
                  INT       -0.0000116220     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000043747
                  INT        0.0000043747     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251659594
                  INT       -0.0251659594     RAT   1.0000000000
 IT   7  spin     DNS        0.0001043814
                  INT        0.0001043814     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000021604
                  INT       -0.0000021604     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039390364
                  INT       -0.0039390364     RAT   1.0000000000
 IT   8  spin     DNS        0.0004810989
                  INT        0.0004810989     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000072472
                  INT       -0.0000072472     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000175005
 <SCF>:     TOTDOSEF    33.7340261078  TOTDOSEFX   33.7340261078

 <CHRDNS>:  TOTNOS       9.0000175005  DQ           0.0000175005
 <CHRDNS>:  TOTDOS      33.7340261078  TOTDOSX     33.7340261078


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001750 els.
 E_F CORRECTION     -0.00000052
 NEW FERMI ENERGY    0.69784408


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0001  -0.0000   0.00000  0.00000    -0.10 s     -0.01
  p    1.7508   1.5391    0.0004   0.0000   0.00003 -0.00000    -0.00 ns    -0.00
  d    1.8096   0.3404    0.0011   0.0001  -0.00009 -0.00000    -0.00 cor   -0.01
  f    0.3863   0.0605    0.0004   0.0001  -0.00002  0.00000   -0.00
 sum   4.1415   2.9884    0.0018   0.0001  -0.00009 -0.00000    -0.10 v+c   -0.11
 E_band         1.28203090 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0002   0.0000   0.00000 -0.00000     0.04 s     -0.07
  p    2.7370   0.6866   -0.0003   0.0001   0.00002 -0.00000    -0.00 ns     0.00
  d   15.2114   2.5969   -0.0283   0.0003   0.00142 -0.00003    -0.01 cor   -0.07
  f    0.4132   0.0671    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  18.5895   3.9108   -0.0283   0.0004   0.00142 -0.00003     0.03 v+c   -0.04
 E_band         2.19093450 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0001   0.00000  0.00000    -0.39 s      0.54
  p    2.5969   0.7500    0.0001  -0.0001   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6439   3.5881   -0.0288  -0.0045   0.00039  0.00009     0.04 cor    0.53
  f    0.3968   0.0639    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  21.8619   5.0040   -0.0285  -0.0046   0.00039  0.00009    -0.35 v+c    0.19
 E_band         2.83924398 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0002   0.00000  0.00000    -0.96 s      1.58
  p    2.5596   0.7869    0.0004  -0.0002   0.00002 -0.00000     0.00 ns    -0.01
  d   19.9868   4.6037    0.0255  -0.0151  -0.00570  0.00017     0.13 cor    1.57
  f    0.3813   0.0610    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  23.1539   6.0846    0.0262  -0.0154  -0.00571  0.00017    -0.83 v+c    0.74
 E_band         3.48417130 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0001  -0.00000 -0.00000     0.20 s     -0.00
  p    1.7381   1.5400    0.0006   0.0001  -0.00004  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0006  -0.0001   0.00017  0.00000     0.00 cor   -0.00
  f    0.3841   0.0609   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum   4.2169   2.9948    0.0000  -0.0000   0.00016  0.00000     0.20 v+c    0.20
 E_band         1.27901771 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0003   0.0000  -0.00000 -0.00000     0.17 s     -0.13
  p    2.6450   0.6959    0.0020  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   14.5032   2.5954    0.0320   0.0007  -0.00124  0.00002     0.00 cor   -0.13
  f    0.4141   0.0674   -0.0001  -0.0001   0.00003 -0.00000    0.00
 sum  17.7978   3.9171    0.0342   0.0007  -0.00124  0.00002     0.18 v+c    0.05
 E_band         2.18370589 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0003   0.0000  -0.00000 -0.00000     0.12 s     -0.01
  p    2.5155   0.7582    0.0019  -0.0001  -0.00004  0.00000     0.00 ns     0.00
  d   18.4384   3.5874    0.0371   0.0012  -0.00140 -0.00001    -0.01 cor   -0.01
  f    0.3975   0.0643   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum  21.5844   5.0098    0.0392   0.0011  -0.00141 -0.00001     0.12 v+c    0.10
 E_band         2.83086597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0002   0.0002  -0.00000 -0.00000     1.07 s     -1.54
  p    2.4850   0.7937    0.0014   0.0002  -0.00003  0.00000    -0.00 ns     0.01
  d   20.5771   4.6051   -0.0101   0.0149   0.00535 -0.00015    -0.12 cor   -1.53
  f    0.3819   0.0614   -0.0001  -0.0001   0.00003 -0.00000    0.00
 sum  23.6799   6.0905   -0.0085   0.0152   0.00535 -0.00015     0.95 v+c   -0.58
 E_band         3.47788733 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7340   9.0000            -0.0007            0.00002
 E_band         4.89185042 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988379605487086     
 <SCF>:   QEL    21.910829071140476     
 <SCF>:   QEL    23.004044700541133     
 <SCF>:   QEL    24.084587452901562     
 <SCF>:   QEL    12.994817826989335     
 <SCF>:   QEL    21.917056328470412     
 <SCF>:   QEL    23.009826039995843     
 <SCF>:   QEL    24.090486053737767     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91083  -0.08917  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91706  -0.08294  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818147

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.5665D-04     B =  6.1854D-05
     rms-error for type  2:  V =  1.8760D-04     B =  1.1136D-04
     rms-error for type  3:  V =  8.4084D-05     B =  2.1588D-04
     rms-error for type  4:  V =  1.2577D-04     B =  1.1142D-04
     rms-error for type  5:  V =  1.6501D-04     B =  5.2611D-05
     rms-error for type  6:  V =  1.4837D-04     B =  1.5121D-04
     rms-error for type  7:  V =  8.5291D-05     B =  2.2817D-04
     rms-error for type  8:  V =  1.0981D-04     B =  1.9901D-04
     iter.  42     average:  V =  1.8760D-04     B =  2.2817D-04

     execution time for last iteration        11.130 sec


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


 *******************************************************************************
  42 ERR 0.188E-03 0.228E-03 EF  0.69784 -0.00000 D  33.734 M  -0.0007   0.0000
     ETOT      -3090.29818147    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  =  -1.648

          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    -109.395877     2     2    core     -
          Al     1  13   2  s  1/2      -6.756929     2     4    core     -
          Al     1  13   2  p  1/2      -4.000093
          Al     1  13   2  p  3/2      -3.967757     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634676     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146176     2     4    core     -
          Ti     2  22   2  p  1/2     -31.701926
          Ti     2  22   2  p  3/2     -31.278931     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381065     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696470
          Ti     2  22   3  p  3/2      -1.648301     6    18    core     -

          V      3  23   1  s  1/2    -392.042149     2     2    core     -
          V      3  23   2  s  1/2     -42.997771     2     4    core     -
          V      3  23   2  p  1/2     -36.122091
          V      3  23   2  p  3/2     -35.601800     6    10    core     -
          V      3  23   3  s  1/2      -3.943016     2    12    core     -
          V      3  23   3  p  1/2      -2.086378
          V      3  23   3  p  3/2      -2.024893     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210772     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055767     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744011
          Cr     4  24   2  p  3/2     -40.110416     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494800     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464255
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399136     2     2    core     -
          Al     5  13   2  s  1/2      -6.759345     2     4    core     -
          Al     5  13   2  p  1/2      -4.002537
          Al     5  13   2  p  3/2      -3.970197     6    10    core     -

          Ti     6  22   1  s  1/2    -355.637945     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149740     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705458
          Ti     6  22   2  p  3/2     -31.282464     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383742     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698919
          Ti     6  22   3  p  3/2      -1.650727     6    18    core     -

          V      7  23   1  s  1/2    -392.045325     2     2    core     -
          V      7  23   2  s  1/2     -43.001040     2     4    core     -
          V      7  23   2  p  1/2     -36.125348
          V      7  23   2  p  3/2     -35.605058     6    10    core     -
          V      7  23   3  s  1/2      -3.945694     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212875     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057757     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746010
          Cr     8  24   2  p  3/2     -40.112414     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496550     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465916
          Cr     8  24   3  p  3/2      -2.389164     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    -109.39587694      -345272.968    -0.997
   1   1s1/2  1/2  -1   2    -109.39587748       345272.965     0.997
                                                     -0.003     0.000

   1   2s1/2 -1/2  -1  12      -6.75692881       -23342.776    -1.000
   1   2s1/2  1/2  -1   2      -6.75692959        23342.774     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96775679        -3545.232    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775716        -1181.710    -0.333
   1   2p1/2 -1/2   1   6      -4.00009313        -6007.494     0.333
   1   2p3/2  1/2  -2   3      -3.96775754         1181.778     0.333
   1   2p1/2  1/2   1   2      -4.00009275         6007.426    -0.333
   1   2p3/2  3/2  -2   2      -3.96775791         3545.231     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    -355.63467587     -1761354.703    -0.992
   2   1s1/2  1/2  -1   1    -355.63467578      1761354.702     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14617028      -154129.264    -0.999
   2   2s1/2  1/2  -1   2     -38.14618201       154129.198     0.999
                                                     -0.066     0.000

   2   2p3/2 -3/2  -2  10     -31.27892618       -25846.198    -0.998
   2   2p3/2 -1/2  -2   3     -31.27892926        -8615.240    -0.333
   2   2p1/2 -1/2   1   5     -31.70192769       -45067.765     0.332
   2   2p3/2  1/2  -2   3     -31.27893234         8615.555     0.333
   2   2p1/2  1/2   1   2     -31.70192467        45067.461    -0.332
   2   2p3/2  3/2  -2   2     -31.27893542        25846.187     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38104650       -21236.517    -1.000
   2   3s1/2  1/2  -1   3      -3.38108291        21236.517     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64828227        -2969.913    -1.000
   2   3p3/2 -1/2  -2   3      -1.64829447         -989.338    -0.334
   2   3p1/2 -1/2   1   5      -1.69647623        -5193.792     0.334
   2   3p3/2  1/2  -2   3      -1.64830666          990.605     0.333
   2   3p1/2  1/2   1   3      -1.69646403         5192.526    -0.332
   2   3p3/2  3/2  -2   3      -1.64831887         2969.913     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.067
                                      (S)            -0.067
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000037

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04214868     -2023733.379    -0.991
   3   1s1/2  1/2  -1   1    -392.04214894      2023733.396     0.991
                                                      0.017    -0.000

   3   2s1/2 -1/2  -1   7     -42.99783975      -180157.480    -0.998
   3   2s1/2  1/2  -1   3     -42.99770196       180158.245     0.998
                                                      0.765    -0.000

   3   2p3/2 -3/2  -2   9     -35.60185445       -30275.963    -0.998
   3   2p3/2 -1/2  -2   3     -35.60181841       -10093.767    -0.333
   3   2p1/2 -1/2   1   5     -36.12207349       -53011.658     0.332
   3   2p3/2  1/2  -2   3     -35.60178237        10090.253     0.333
   3   2p1/2  1/2   1   3     -36.12210876        53015.041    -0.332
   3   2p3/2  3/2  -2   2     -35.60174634        30276.092     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.94319446       -25399.111    -1.000
   3   3s1/2  1/2  -1   3      -3.94283768        25398.857     1.000
                                                     -0.254     0.000

   3   3p3/2 -3/2  -2  14      -2.02506694        -3601.937    -1.000
   3   3p3/2 -1/2  -2   4      -2.02495036        -1206.420    -0.328
   3   3p1/2 -1/2   1   5      -2.08632005        -6320.859     0.328
   3   3p3/2  1/2  -2   3      -2.02483422         1194.947     0.338
   3   3p1/2  1/2   1   3      -2.08643657         6332.391    -0.338
   3   3p3/2  3/2  -2   3      -2.02471852         3601.877     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.525
                                      (S)             0.528
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000093

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21077359     -2312160.579    -0.990
   4   1s1/2  1/2  -1   2    -430.21077086      2312160.662     0.990
                                                      0.083    -0.000

   4   2s1/2 -1/2  -1   7     -48.05601287      -209108.053    -0.998
   4   2s1/2  1/2  -1   3     -48.05552060       209110.799     0.998
                                                      2.746    -0.000

   4   2p3/2 -3/2  -2   9     -40.11060919       -35186.390    -0.998
   4   2p3/2 -1/2  -2   3     -40.11048058       -11734.865    -0.332
   4   2p1/2 -1/2   1   5     -40.74394821       -61877.500     0.331
   4   2p3/2  1/2  -2   3     -40.11035201        11722.893     0.333
   4   2p1/2  1/2   1   3     -40.74407393        61889.002    -0.332
   4   2p3/2  3/2  -2   3     -40.11022350        35186.854     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.49537531       -29945.827    -1.000
   4   3s1/2  1/2  -1   3      -4.49422549        29944.569     1.000
                                                     -1.259     0.000

   4   3p3/2 -3/2  -2  14      -2.38807236        -4285.987    -1.000
   4   3p3/2 -1/2  -2   4      -2.38769697        -1446.516    -0.320
   4   3p1/2 -1/2   1   5      -2.46407157        -7546.702     0.320
   4   3p3/2  1/2  -2   3      -2.38732525         1411.460     0.346
   4   3p1/2  1/2   1   3      -2.46444510         7582.042    -0.346
   4   3p3/2  3/2  -2   3      -2.38695709         4285.703     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      1.563
                                      (S)             1.570
  *********************************************************


          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    -109.39913456      -345273.464    -0.997
   5   1s1/2  1/2  -1   2    -109.39913781       345273.461     0.997
                                                     -0.002     0.000

   5   2s1/2 -1/2  -1  12      -6.75934319       -23344.554    -1.000
   5   2s1/2  1/2  -1   2      -6.75934671        23344.554     1.000
                                                      0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97019504        -3545.658    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019645        -1181.756    -0.333
   5   2p1/2 -1/2   1   5      -4.00253764        -6008.303     0.333
   5   2p3/2  1/2  -2   2      -3.97019787         1182.016     0.333
   5   2p1/2  1/2   1   2      -4.00253622         6008.044    -0.333
   5   2p3/2  3/2  -2   2      -3.97019928         3545.657     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    -355.63794569     -1761354.460    -0.992
   6   1s1/2  1/2  -1   2    -355.63794453      1761354.464     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.14972615      -154129.165    -0.999
   6   2s1/2  1/2  -1   2     -38.14975369       154129.007     0.999
                                                     -0.158     0.000

   6   2p3/2 -3/2  -2  10     -31.28245327       -25846.129    -0.998
   6   2p3/2 -1/2  -2   3     -31.28246035        -8615.010    -0.333
   6   2p1/2 -1/2   1   5     -31.70546120       -45067.824     0.332
   6   2p3/2  1/2  -2   3     -31.28246743         8615.734     0.333
   6   2p1/2  1/2   1   2     -31.70545427        45067.127    -0.332
   6   2p3/2  3/2  -2   2     -31.28247451        25846.102     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38370134       -21241.365    -1.000
   6   3s1/2  1/2  -1   3      -3.38378198        21241.395     1.000
                                                      0.030    -0.000

   6   3p3/2 -3/2  -2  14      -1.65068725        -2971.023    -1.000
   6   3p3/2 -1/2  -2   3      -1.65071356         -988.978    -0.335
   6   3p1/2 -1/2   1   5      -1.69893228        -5196.430     0.335
   6   3p3/2  1/2  -2   3      -1.65073990          991.714     0.332
   6   3p1/2  1/2   1   3      -1.69890588         5193.685    -0.332
   6   3p3/2  3/2  -2   3      -1.65076627         2971.032     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.124
                                      (S)            -0.125
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000044

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04532480     -2023733.413    -0.991
   7   1s1/2  1/2  -1   1    -392.04532504      2023733.414     0.991
                                                      0.001    -0.000

   7   2s1/2 -1/2  -1   7     -43.00103709      -180157.889    -0.998
   7   2s1/2  1/2  -1   2     -43.00104275       180157.862     0.998
                                                     -0.027     0.000

   7   2p3/2 -3/2  -2   9     -35.60505579       -30276.009    -0.998
   7   2p3/2 -1/2  -2   3     -35.60505729       -10091.929    -0.333
   7   2p1/2 -1/2   1   5     -36.12534905       -53013.383     0.332
   7   2p3/2  1/2  -2   6     -35.60505879        10092.075     0.333
   7   2p1/2  1/2   1   2     -36.12534758        53013.242    -0.332
   7   2p3/2  3/2  -2   2     -35.60506029        30276.005     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94568720       -25402.698    -1.000
   7   3s1/2  1/2  -1   3      -3.94570146        25402.701     1.000
                                                      0.003    -0.000

   7   3p3/2 -3/2  -2  14      -2.02738802        -3602.806    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739264        -1200.708    -0.333
   7   3p1/2 -1/2   1   5      -2.08890087        -6328.432     0.333
   7   3p3/2  1/2  -2   3      -2.02739727         1201.164     0.333
   7   3p1/2  1/2   1   3      -2.08889623         6327.974    -0.333
   7   3p3/2  3/2  -2   3      -2.02740189         3602.808     1.000
                                                      0.000     0.000

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


          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    -430.21287331     -2312161.014    -0.990
   8   1s1/2  1/2  -1   2    -430.21287575      2312160.944     0.990
                                                     -0.070     0.000

   8   2s1/2 -1/2  -1   7     -48.05753436      -209110.823    -0.998
   8   2s1/2  1/2  -1   3     -48.05798020       209108.347     0.998
                                                     -2.476     0.000

   8   2p3/2 -3/2  -2   9     -40.11223961       -35186.870    -0.998
   8   2p3/2 -1/2  -2   3     -40.11235601       -11723.470    -0.333
   8   2p1/2 -1/2   1   5     -40.74606673       -61888.529     0.332
   8   2p3/2  1/2  -2   3     -40.11247245        11734.313     0.332
   8   2p1/2  1/2   1   3     -40.74595286        61878.111    -0.331
   8   2p3/2  3/2  -2   3     -40.11258893        35186.451     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49602410       -29946.688    -1.000
   8   3s1/2  1/2  -1   3      -4.49707595        29947.701     1.000
                                                      1.012    -0.000

   8   3p3/2 -3/2  -2  14      -2.38865222        -4286.258    -1.000
   8   3p3/2 -1/2  -2   4      -2.38899065        -1413.008    -0.345
   8   3p1/2 -1/2   1   5      -2.46609037        -7581.533     0.345
   8   3p3/2  1/2  -2   3      -2.38933208         1445.202     0.321
   8   3p1/2  1/2   1   3      -2.46574748         7549.111    -0.321
   8   3p3/2  3/2  -2   3      -2.38967660         4286.487     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.527
                                      (S)            -1.534
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000114


 *******************************************************************************
                                <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       -0.0318343348
                  INT       -0.0318343348     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000008437
                  INT       -0.0000008437     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000022
                  INT        0.0000000022     RAT   1.0000000013
 IT   2  charge   DNS       -0.0392958969
                  INT       -0.0392958969     RAT   1.0000000000
 IT   2  spin     DNS        0.0000319041
                  INT        0.0000319041     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000039275
                  INT       -0.0000039275     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197929196
                  INT       -0.0197929196     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001842318
                  INT       -0.0001842318     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000087731
                  INT        0.0000087731     RAT   1.0000000000
 IT   4  charge   DNS        0.0014216904
                  INT        0.0014216904     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004332212
                  INT       -0.0004332212     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000064042
                  INT        0.0000064042     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007808
                  INT       -0.0320007808     RAT   1.0000000000
 IT   5  spin     DNS        0.0000011245
                  INT        0.0000011245     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001456
                  INT       -0.0000001456     RAT   1.0000000004
 IT   6  charge   DNS       -0.0420105512
                  INT       -0.0420105512     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000123111
                  INT       -0.0000123111     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000043491
                  INT        0.0000043491     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251660173
                  INT       -0.0251660173     RAT   1.0000000000
 IT   7  spin     DNS        0.0001049893
                  INT        0.0001049893     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000022817
                  INT       -0.0000022817     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039389312
                  INT       -0.0039389312     RAT   1.0000000000
 IT   8  spin     DNS        0.0004791446
                  INT        0.0004791446     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000072850
                  INT       -0.0000072850     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000252690
 <SCF>:     TOTDOSEF    33.7340182575  TOTDOSEFX   33.7340182575

 <CHRDNS>:  TOTNOS       9.0000252690  DQ           0.0000252690
 <CHRDNS>:  TOTDOS      33.7340182575  TOTDOSX     33.7340182575


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002527 els.
 E_F CORRECTION     -0.00000075
 NEW FERMI ENERGY    0.69784333


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0001  -0.0000   0.00000  0.00000    -0.10 s     -0.00
  p    1.7508   1.5391    0.0004   0.0000   0.00003 -0.00000    -0.00 ns    -0.00
  d    1.8096   0.3404    0.0011   0.0001  -0.00009 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0004   0.0001  -0.00002  0.00000   -0.00
 sum   4.1415   2.9884    0.0018   0.0001  -0.00009 -0.00000    -0.10 v+c   -0.11
 E_band         1.28202849 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0002   0.0000   0.00000 -0.00000     0.04 s     -0.07
  p    2.7370   0.6866   -0.0003   0.0001   0.00002 -0.00000    -0.00 ns     0.00
  d   15.2114   2.5969   -0.0283   0.0002   0.00141 -0.00003    -0.01 cor   -0.07
  f    0.4132   0.0671    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  18.5896   3.9108   -0.0284   0.0004   0.00141 -0.00003     0.03 v+c   -0.04
 E_band         2.19093243 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0001   0.00000  0.00000    -0.38 s      0.53
  p    2.5968   0.7500    0.0001  -0.0001   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6439   3.5881   -0.0289  -0.0044   0.00041  0.00009     0.04 cor    0.53
  f    0.3968   0.0639    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  21.8619   5.0040   -0.0286  -0.0045   0.00040  0.00008    -0.34 v+c    0.18
 E_band         2.83923914 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0002   0.00000  0.00000    -0.96 s      1.57
  p    2.5595   0.7869    0.0003  -0.0002   0.00002 -0.00000     0.00 ns    -0.01
  d   19.9867   4.6037    0.0253  -0.0150  -0.00566  0.00016     0.13 cor    1.56
  f    0.3813   0.0610    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  23.1538   6.0846    0.0259  -0.0153  -0.00567  0.00017    -0.83 v+c    0.73
 E_band         3.48416973 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0001  -0.00000 -0.00000     0.20 s     -0.00
  p    1.7381   1.5400    0.0006   0.0001  -0.00004  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0006  -0.0001   0.00017  0.00000     0.00 cor   -0.00
  f    0.3841   0.0609   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum   4.2169   2.9948   -0.0000  -0.0000   0.00016  0.00000     0.20 v+c    0.20
 E_band         1.27901537 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0003   0.0000  -0.00000 -0.00000     0.17 s     -0.12
  p    2.6450   0.6959    0.0020  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   14.5033   2.5954    0.0318   0.0007  -0.00124  0.00002     0.00 cor   -0.12
  f    0.4141   0.0674   -0.0001  -0.0001   0.00003 -0.00000    0.00
 sum  17.7978   3.9171    0.0339   0.0006  -0.00123  0.00002     0.17 v+c    0.05
 E_band         2.18370410 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0003   0.0000  -0.00000 -0.00000     0.12 s     -0.02
  p    2.5155   0.7582    0.0019  -0.0001  -0.00004  0.00000     0.00 ns     0.00
  d   18.4384   3.5874    0.0369   0.0013  -0.00138 -0.00001    -0.01 cor   -0.02
  f    0.3975   0.0643   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum  21.5844   5.0098    0.0389   0.0012  -0.00138 -0.00001     0.12 v+c    0.10
 E_band         2.83086064 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0002   0.0002  -0.00000 -0.00000     1.06 s     -1.53
  p    2.4850   0.7937    0.0014   0.0002  -0.00003  0.00000    -0.00 ns     0.01
  d   20.5771   4.6051   -0.0101   0.0148   0.00534 -0.00015    -0.12 cor   -1.53
  f    0.3819   0.0614   -0.0001  -0.0000   0.00003 -0.00000    0.00
 sum  23.6799   6.0905   -0.0086   0.0152   0.00534 -0.00015     0.94 v+c   -0.59
 E_band         3.47788797 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7340   9.0000            -0.0006            0.00002
 E_band         4.89184549 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988378008056795     
 <SCF>:   QEL    21.910828499541733     
 <SCF>:   QEL    23.004041367292608     
 <SCF>:   QEL    24.084591077831206     
 <SCF>:   QEL    12.994816543329609     
 <SCF>:   QEL    21.917056348877452     
 <SCF>:   QEL    23.009821862555007     
 <SCF>:   QEL    24.090493407528289     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91083  -0.08917   0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91706  -0.08294  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00982   0.00982  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818145

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750632
 *******************************************************************************

     rms-error for type  1:  V =  1.4459D-04     B =  5.8012D-05
     rms-error for type  2:  V =  1.7409D-04     B =  1.0739D-04
     rms-error for type  3:  V =  9.5646D-05     B =  2.0714D-04
     rms-error for type  4:  V =  9.7049D-05     B =  1.0402D-04
     rms-error for type  5:  V =  1.5317D-04     B =  4.9027D-05
     rms-error for type  6:  V =  1.3506D-04     B =  1.4471D-04
     rms-error for type  7:  V =  1.1604D-04     B =  2.1796D-04
     rms-error for type  8:  V =  9.5023D-05     B =  1.8634D-04
     iter.  43     average:  V =  1.7409D-04     B =  2.1796D-04

     execution time for last iteration        11.095 sec


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


 *******************************************************************************
  43 ERR 0.174E-03 0.218E-03 EF  0.69784 -0.00000 D  33.734 M  -0.0006   0.0000
     ETOT      -3090.29818145    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  =  -1.648

          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    -109.395892     2     2    core     -
          Al     1  13   2  s  1/2      -6.756930     2     4    core     -
          Al     1  13   2  p  1/2      -4.000094
          Al     1  13   2  p  3/2      -3.967759     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634721     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146203     2     4    core     -
          Ti     2  22   2  p  1/2     -31.701955
          Ti     2  22   2  p  3/2     -31.278960     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381070     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696475
          Ti     2  22   3  p  3/2      -1.648305     6    18    core     -

          V      3  23   1  s  1/2    -392.042179     2     2    core     -
          V      3  23   2  s  1/2     -42.997789     2     4    core     -
          V      3  23   2  p  1/2     -36.122111
          V      3  23   2  p  3/2     -35.601820     6    10    core     -
          V      3  23   3  s  1/2      -3.943019     2    12    core     -
          V      3  23   3  p  1/2      -2.086380
          V      3  23   3  p  3/2      -2.024895     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210829     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055799     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744047
          Cr     4  24   2  p  3/2     -40.110452     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494803     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464257
          Cr     4  24   3  p  3/2      -2.387517     6    18    core     -

          Al     5  13   1  s  1/2    -109.399150     2     2    core     -
          Al     5  13   2  s  1/2      -6.759346     2     4    core     -
          Al     5  13   2  p  1/2      -4.002538
          Al     5  13   2  p  3/2      -3.970198     6    10    core     -

          Ti     6  22   1  s  1/2    -355.637989     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149765     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705485
          Ti     6  22   2  p  3/2     -31.282491     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383747     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698923
          Ti     6  22   3  p  3/2      -1.650731     6    18    core     -

          V      7  23   1  s  1/2    -392.045355     2     2    core     -
          V      7  23   2  s  1/2     -43.001057     2     4    core     -
          V      7  23   2  p  1/2     -36.125367
          V      7  23   2  p  3/2     -35.605077     6    10    core     -
          V      7  23   3  s  1/2      -3.945697     2    12    core     -
          V      7  23   3  p  1/2      -2.088901
          V      7  23   3  p  3/2      -2.027397     6    18    core     -

          Cr     8  24   1  s  1/2    -430.212933     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057790     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746047
          Cr     8  24   2  p  3/2     -40.112451     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496552     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465918
          Cr     8  24   3  p  3/2      -2.389167     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    -109.39589216      -345272.987    -0.997
   1   1s1/2  1/2  -1   1    -109.39589249       345272.985     0.997
                                                     -0.003     0.000

   1   2s1/2 -1/2  -1  12      -6.75692979       -23342.779    -1.000
   1   2s1/2  1/2  -1   2      -6.75693032        23342.777     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96775821        -3545.233    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775848        -1181.720    -0.333
   1   2p1/2 -1/2   1   6      -4.00009436        -6007.487     0.333
   1   2p3/2  1/2  -2   3      -3.96775876         1181.769     0.333
   1   2p1/2  1/2   1   2      -4.00009409         6007.438    -0.333
   1   2p3/2  3/2  -2   2      -3.96775903         3545.233     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    -355.63472108     -1761354.727    -0.992
   2   1s1/2  1/2  -1   1    -355.63472105      1761354.725     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14619786      -154129.303    -0.999
   2   2s1/2  1/2  -1   2     -38.14620800       154129.246     0.999
                                                     -0.057     0.000

   2   2p3/2 -3/2  -2  10     -31.27895576       -25846.206    -0.998
   2   2p3/2 -1/2  -2   3     -31.27895843        -8615.264    -0.333
   2   2p1/2 -1/2   1   5     -31.70195662       -45067.761     0.332
   2   2p3/2  1/2  -2   3     -31.27896110         8615.537     0.333
   2   2p1/2  1/2   1   2     -31.70195401        45067.497    -0.332
   2   2p3/2  3/2  -2   2     -31.27896377        25846.197     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38105422       -21236.549    -1.000
   2   3s1/2  1/2  -1   3      -3.38108591        21236.548     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64828915        -2969.920    -1.000
   2   3p3/2 -1/2  -2   3      -1.64829979         -989.421    -0.334
   2   3p1/2 -1/2   1   5      -1.69648011        -5193.723     0.334
   2   3p3/2  1/2  -2   3      -1.64831044          990.526     0.333
   2   3p1/2  1/2   1   3      -1.69646947         5192.619    -0.332
   2   3p3/2  3/2  -2   3      -1.64832109         2969.919     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.059
                                      (S)            -0.060
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000034

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04217879     -2023733.396    -0.991
   3   1s1/2  1/2  -1   1    -392.04217904      2023733.412     0.991
                                                      0.016    -0.000

   3   2s1/2 -1/2  -1   7     -42.99785526      -180157.525    -0.998
   3   2s1/2  1/2  -1   3     -42.99772212       180158.265     0.998
                                                      0.739    -0.000

   3   2p3/2 -3/2  -2   9     -35.60187197       -30275.971    -0.998
   3   2p3/2 -1/2  -2   3     -35.60183715       -10093.710    -0.333
   3   2p1/2 -1/2   1   5     -36.12209356       -53011.726     0.332
   3   2p3/2  1/2  -2   3     -35.60180233        10090.314     0.333
   3   2p1/2  1/2   1   3     -36.12212764        53014.995    -0.332
   3   2p3/2  3/2  -2   2     -35.60176751        30276.097     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.94319123       -25399.125    -1.000
   3   3s1/2  1/2  -1   3      -3.94284646        25398.880     1.000
                                                     -0.245     0.000

   3   3p3/2 -3/2  -2  14      -2.02506355        -3601.940    -1.000
   3   3p3/2 -1/2  -2   4      -2.02495090        -1206.225    -0.328
   3   3p1/2 -1/2   1   5      -2.08632452        -6321.062     0.328
   3   3p3/2  1/2  -2   3      -2.02483868         1195.138     0.338
   3   3p1/2  1/2   1   3      -2.08643711         6332.206    -0.338
   3   3p3/2  3/2  -2   3      -2.02472686         3601.882     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.508
                                      (S)             0.510
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000090

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21082993     -2312160.608    -0.990
   4   1s1/2  1/2  -1   2    -430.21082724      2312160.690     0.990
                                                      0.081    -0.000

   4   2s1/2 -1/2  -1   7     -48.05604156      -209108.142    -0.998
   4   2s1/2  1/2  -1   3     -48.05555605       209110.849     0.998
                                                      2.708    -0.000

   4   2p3/2 -3/2  -2   9     -40.11064189       -35186.408    -0.998
   4   2p3/2 -1/2  -2   3     -40.11051505       -11734.788    -0.332
   4   2p1/2 -1/2   1   5     -40.74398470       -61877.604     0.331
   4   2p3/2  1/2  -2   3     -40.11038825        11722.980     0.333
   4   2p1/2  1/2   1   3     -40.74410869        61888.947    -0.332
   4   2p3/2  3/2  -2   3     -40.11026150        35186.865     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.49537027       -29945.847    -1.000
   4   3s1/2  1/2  -1   3      -4.49423551        29944.615     1.000
                                                     -1.232     0.000

   4   3p3/2 -3/2  -2  14      -2.38806738        -4285.990    -1.000
   4   3p3/2 -1/2  -2   4      -2.38769685        -1446.283    -0.320
   4   3p1/2 -1/2   1   5      -2.46407618        -7546.950     0.320
   4   3p3/2  1/2  -2   3      -2.38732990         1411.677     0.346
   4   3p1/2  1/2   1   3      -2.46444490         7581.834    -0.346
   4   3p3/2  3/2  -2   3      -2.38696642         4285.712     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      1.550
                                      (S)             1.557
  *********************************************************


          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    -109.39914881      -345273.482    -0.997
   5   1s1/2  1/2  -1   2    -109.39915183       345273.480     0.997
                                                     -0.002     0.000

   5   2s1/2 -1/2  -1  12      -6.75934421       -23344.556    -1.000
   5   2s1/2  1/2  -1   2      -6.75934747        23344.556     1.000
                                                      0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97019643        -3545.659    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019774        -1181.766    -0.333
   5   2p1/2 -1/2   1   5      -4.00253883        -6008.295     0.333
   5   2p3/2  1/2  -2   2      -3.97019905         1182.006     0.333
   5   2p1/2  1/2   1   2      -4.00253752         6008.056    -0.333
   5   2p3/2  3/2  -2   2      -3.97020035         3545.658     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    -355.63798908     -1761354.484    -0.992
   6   1s1/2  1/2  -1   2    -355.63798800      1761354.487     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.14975222      -154129.201    -0.999
   6   2s1/2  1/2  -1   2     -38.14977758       154129.056     0.999
                                                     -0.146     0.000

   6   2p3/2 -3/2  -2  10     -31.28248126       -25846.137    -0.998
   6   2p3/2 -1/2  -2   3     -31.28248777        -8615.041    -0.333
   6   2p1/2 -1/2   1   5     -31.70548823       -45067.812     0.332
   6   2p3/2  1/2  -2   3     -31.28249429         8615.708     0.333
   6   2p1/2  1/2   1   2     -31.70548185        45067.171    -0.332
   6   2p3/2  3/2  -2   2     -31.28250081        25846.112     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38370955       -21241.393    -1.000
   6   3s1/2  1/2  -1   3      -3.38378372        21241.422     1.000
                                                      0.028    -0.000

   6   3p3/2 -3/2  -2  14      -1.65069472        -2971.029    -1.000
   6   3p3/2 -1/2  -2   3      -1.65071891         -989.090    -0.335
   6   3p1/2 -1/2   1   5      -1.69893559        -5196.329     0.334
   6   3p3/2  1/2  -2   3      -1.65074312          991.604     0.332
   6   3p1/2  1/2   1   3      -1.69891132         5193.807    -0.332
   6   3p3/2  3/2  -2   3      -1.65076736         2971.037     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.113
                                      (S)            -0.114
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000040

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04535514     -2023733.431    -0.991
   7   1s1/2  1/2  -1   1    -392.04535536      2023733.432     0.991
                                                      0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00105208      -180157.936    -0.998
   7   2s1/2  1/2  -1   2     -43.00106249       180157.882     0.998
                                                     -0.054     0.000

   7   2p3/2 -3/2  -2   9     -35.60507288       -30276.018    -0.998
   7   2p3/2 -1/2  -2   3     -35.60507562       -10091.871    -0.333
   7   2p1/2 -1/2   1   5     -36.12536873       -53013.453     0.332
   7   2p3/2  1/2  -2   7     -35.60507836        10092.138     0.333
   7   2p1/2  1/2   1   2     -36.12536604        53013.195    -0.332
   7   2p3/2  3/2  -2   2     -35.60508110        30276.009     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94568368       -25402.709    -1.000
   7   3s1/2  1/2  -1   3      -3.94571024        25402.722     1.000
                                                      0.012    -0.000

   7   3p3/2 -3/2  -2  14      -2.02738440        -3602.809    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739302        -1200.511    -0.334
   7   3p1/2 -1/2   1   5      -2.08890531        -6328.637     0.333
   7   3p3/2  1/2  -2   3      -2.02740165         1201.363     0.333
   7   3p1/2  1/2   1   3      -2.08889666         6327.781    -0.333
   7   3p3/2  3/2  -2   3      -2.02741027         3602.813     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.041
                                      (S)            -0.041
  *********************************************************


          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    -430.21293193     -2312161.044    -0.990
   8   1s1/2  1/2  -1   2    -430.21293438      2312160.974     0.990
                                                     -0.070     0.000

   8   2s1/2 -1/2  -1   7     -48.05756734      -209110.896    -0.998
   8   2s1/2  1/2  -1   3     -48.05801329       209108.418     0.998
                                                     -2.478     0.000

   8   2p3/2 -3/2  -2   9     -40.11227604       -35186.885    -0.998
   8   2p3/2 -1/2  -2   3     -40.11239246       -11723.474    -0.333
   8   2p1/2 -1/2   1   5     -40.74610350       -61888.556     0.332
   8   2p3/2  1/2  -2   3     -40.11250893        11734.319     0.332
   8   2p1/2  1/2   1   3     -40.74598961        61878.136    -0.331
   8   2p3/2  3/2  -2   3     -40.11262544        35186.466     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49602677       -29946.717    -1.000
   8   3s1/2  1/2  -1   3      -4.49707811        29947.739     1.000
                                                      1.023    -0.000

   8   3p3/2 -3/2  -2  14      -2.38865473        -4286.263    -1.000
   8   3p3/2 -1/2  -2   4      -2.38899289        -1413.023    -0.345
   8   3p1/2 -1/2   1   5      -2.46609246        -7581.533     0.345
   8   3p3/2  1/2  -2   3      -2.38933405         1445.191     0.321
   8   3p1/2  1/2   1   3      -2.46574982         7549.134    -0.321
   8   3p3/2  3/2  -2   3      -2.38967829         4286.494     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.519
                                      (S)            -1.526
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000113


 *******************************************************************************
                                <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       -0.0318343204
                  INT       -0.0318343204     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000009600
                  INT       -0.0000009600     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000088
                  INT        0.0000000088     RAT   0.9999999968
 IT   2  charge   DNS       -0.0392957885
                  INT       -0.0392957885     RAT   1.0000000000
 IT   2  spin     DNS        0.0000305991
                  INT        0.0000305991     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000039433
                  INT       -0.0000039433     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197926927
                  INT       -0.0197926927     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001817216
                  INT       -0.0001817216     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000085116
                  INT        0.0000085116     RAT   1.0000000000
 IT   4  charge   DNS        0.0014216218
                  INT        0.0014216218     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004306570
                  INT       -0.0004306570     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000062590
                  INT        0.0000062590     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007653
                  INT       -0.0320007653     RAT   1.0000000000
 IT   5  spin     DNS        0.0000010108
                  INT        0.0000010108     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001392
                  INT       -0.0000001392     RAT   1.0000000000
 IT   6  charge   DNS       -0.0420104749
                  INT       -0.0420104749     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000135645
                  INT       -0.0000135645     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000043019
                  INT        0.0000043019     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251658025
                  INT       -0.0251658025     RAT   1.0000000000
 IT   7  spin     DNS        0.0001060857
                  INT        0.0001060857     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000025025
                  INT       -0.0000025025     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039391325
                  INT       -0.0039391325     RAT   1.0000000000
 IT   8  spin     DNS        0.0004755349
                  INT        0.0004755349     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000073533
                  INT       -0.0000073533     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000361730
 <SCF>:     TOTDOSEF    33.7340232417  TOTDOSEFX   33.7340232417

 <CHRDNS>:  TOTNOS       9.0000361730  DQ           0.0000361730
 <CHRDNS>:  TOTDOS      33.7340232417  TOTDOSX     33.7340232417


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00003617 els.
 E_F CORRECTION     -0.00000107
 NEW FERMI ENERGY    0.69784226


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0001  -0.0000   0.00000  0.00000    -0.10 s     -0.00
  p    1.7508   1.5391    0.0003   0.0000   0.00003 -0.00000    -0.00 ns    -0.00
  d    1.8095   0.3404    0.0011   0.0001  -0.00010 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0003   0.0001  -0.00002  0.00000   -0.00
 sum   4.1415   2.9884    0.0017   0.0001  -0.00009 -0.00000    -0.11 v+c   -0.11
 E_band         1.28202531 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0002   0.0000   0.00000 -0.00000     0.03 s     -0.06
  p    2.7370   0.6866   -0.0004   0.0001   0.00002 -0.00000    -0.00 ns     0.00
  d   15.2115   2.5969   -0.0284   0.0002   0.00140 -0.00003    -0.01 cor   -0.06
  f    0.4132   0.0671    0.0004   0.0000  -0.00002  0.00000   -0.00
 sum  18.5896   3.9108   -0.0285   0.0003   0.00140 -0.00003     0.02 v+c   -0.04
 E_band         2.19093071 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0001   0.00000  0.00000    -0.37 s      0.51
  p    2.5968   0.7500    0.0000  -0.0001   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6439   3.5881   -0.0289  -0.0043   0.00044  0.00008     0.04 cor    0.51
  f    0.3968   0.0639    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  21.8618   5.0040   -0.0287  -0.0044   0.00043  0.00008    -0.34 v+c    0.17
 E_band         2.83923751 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0002   0.00000  0.00000    -0.96 s      1.56
  p    2.5595   0.7869    0.0003  -0.0002   0.00002 -0.00000     0.00 ns    -0.01
  d   19.9867   4.6037    0.0250  -0.0149  -0.00559  0.00016     0.12 cor    1.55
  f    0.3813   0.0610    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  23.1538   6.0846    0.0255  -0.0152  -0.00560  0.00016    -0.83 v+c    0.72
 E_band         3.48416276 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0001  -0.00000 -0.00000     0.19 s     -0.00
  p    1.7381   1.5400    0.0006   0.0001  -0.00004  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0006  -0.0001   0.00016  0.00000     0.00 cor   -0.00
  f    0.3841   0.0609   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum   4.2169   2.9948   -0.0000  -0.0000   0.00016  0.00000     0.19 v+c    0.19
 E_band         1.27901234 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0003   0.0000  -0.00000 -0.00000     0.16 s     -0.11
  p    2.6450   0.6959    0.0019  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   14.5033   2.5954    0.0313   0.0007  -0.00123  0.00002     0.00 cor   -0.11
  f    0.4141   0.0674   -0.0001  -0.0001   0.00003 -0.00000    0.00
 sum  17.7979   3.9171    0.0333   0.0006  -0.00122  0.00002     0.16 v+c    0.05
 E_band         2.18370290 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0003   0.0000  -0.00000 -0.00000     0.13 s     -0.04
  p    2.5155   0.7582    0.0018  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   18.4383   3.5874    0.0365   0.0014  -0.00134 -0.00001    -0.01 cor   -0.04
  f    0.3975   0.0643   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum  21.5844   5.0098    0.0384   0.0013  -0.00134 -0.00001     0.13 v+c    0.09
 E_band         2.83085960 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0002   0.0002  -0.00000 -0.00000     1.05 s     -1.53
  p    2.4850   0.7937    0.0014   0.0002  -0.00003  0.00000    -0.00 ns     0.01
  d   20.5771   4.6051   -0.0101   0.0148   0.00533 -0.00015    -0.12 cor   -1.52
  f    0.3819   0.0614   -0.0001  -0.0000   0.00003 -0.00000    0.00
 sum  23.6799   6.0905   -0.0087   0.0151   0.00534 -0.00015     0.93 v+c   -0.59
 E_band         3.47787857 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7340   9.0000            -0.0006            0.00002
 E_band         4.89183847 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988376837675084     
 <SCF>:   QEL    21.910829422882387     
 <SCF>:   QEL    23.004045780829518     
 <SCF>:   QEL    24.084587561829508     
 <SCF>:   QEL    12.994816056922598     
 <SCF>:   QEL    21.917058502213173     
 <SCF>:   QEL    23.009827512864742     
 <SCF>:   QEL    24.090485323826300     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91083  -0.08917   0.00000    1  -0.00114   0.00080
       3   721  23  23.00405   0.00405   0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91706  -0.08294  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818141

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750632
 *******************************************************************************

     rms-error for type  1:  V =  1.2308D-04     B =  5.1085D-05
     rms-error for type  2:  V =  1.6318D-04     B =  1.0012D-04
     rms-error for type  3:  V =  6.3001D-05     B =  1.9125D-04
     rms-error for type  4:  V =  9.6527D-05     B =  9.3219D-05
     rms-error for type  5:  V =  1.2775D-04     B =  4.2558D-05
     rms-error for type  6:  V =  1.4440D-04     B =  1.3284D-04
     rms-error for type  7:  V =  6.1409D-05     B =  1.9937D-04
     rms-error for type  8:  V =  9.6271D-05     B =  1.6367D-04
     iter.  44     average:  V =  1.6318D-04     B =  1.9937D-04

     execution time for last iteration        11.102 sec


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


 *******************************************************************************
  44 ERR 0.163E-03 0.199E-03 EF  0.69784 -0.00000 D  33.734 M  -0.0006   0.0000
     ETOT      -3090.29818141    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  =  -1.648

          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    -109.395916     2     2    core     -
          Al     1  13   2  s  1/2      -6.756931     2     4    core     -
          Al     1  13   2  p  1/2      -4.000096
          Al     1  13   2  p  3/2      -3.967761     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634788     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146242     2     4    core     -
          Ti     2  22   2  p  1/2     -31.701998
          Ti     2  22   2  p  3/2     -31.279002     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381077     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696481
          Ti     2  22   3  p  3/2      -1.648311     6    18    core     -

          V      3  23   1  s  1/2    -392.042223     2     2    core     -
          V      3  23   2  s  1/2     -42.997815     2     4    core     -
          V      3  23   2  p  1/2     -36.122139
          V      3  23   2  p  3/2     -35.601848     6    10    core     -
          V      3  23   3  s  1/2      -3.943022     2    12    core     -
          V      3  23   3  p  1/2      -2.086383
          V      3  23   3  p  3/2      -2.024898     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210913     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055847     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744100
          Cr     4  24   2  p  3/2     -40.110505     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494806     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464260
          Cr     4  24   3  p  3/2      -2.387519     6    18    core     -

          Al     5  13   1  s  1/2    -109.399172     2     2    core     -
          Al     5  13   2  s  1/2      -6.759347     2     4    core     -
          Al     5  13   2  p  1/2      -4.002540
          Al     5  13   2  p  3/2      -3.970200     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638053     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149801     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705525
          Ti     6  22   2  p  3/2     -31.282531     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383753     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698929
          Ti     6  22   3  p  3/2      -1.650736     6    18    core     -

          V      7  23   1  s  1/2    -392.045400     2     2    core     -
          V      7  23   2  s  1/2     -43.001083     2     4    core     -
          V      7  23   2  p  1/2     -36.125395
          V      7  23   2  p  3/2     -35.605105     6    10    core     -
          V      7  23   3  s  1/2      -3.945700     2    12    core     -
          V      7  23   3  p  1/2      -2.088904
          V      7  23   3  p  3/2      -2.027400     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213022     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057840     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746102
          Cr     8  24   2  p  3/2     -40.112506     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496555     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465921
          Cr     8  24   3  p  3/2      -2.389169     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    -109.39591588      -345273.017    -0.997
   1   1s1/2  1/2  -1   1    -109.39591586       345273.015     0.997
                                                     -0.002     0.000

   1   2s1/2 -1/2  -1  12      -6.75693139       -23342.784    -1.000
   1   2s1/2  1/2  -1   2      -6.75693153        23342.782     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96776050        -3545.236    -1.000
   1   2p3/2 -1/2  -2   3      -3.96776061        -1181.736    -0.333
   1   2p1/2 -1/2   1   6      -4.00009634        -6007.476     0.333
   1   2p3/2  1/2  -2   7      -3.96776071         1181.755     0.333
   1   2p1/2  1/2   1   2      -4.00009624         6007.457    -0.333
   1   2p3/2  3/2  -2   2      -3.96776081         3545.235     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    -355.63478806     -1761354.762    -0.992
   2   1s1/2  1/2  -1   1    -355.63478812      1761354.761     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14623825      -154129.361    -0.999
   2   2s1/2  1/2  -1   2     -38.14624581       154129.319     0.999
                                                     -0.042     0.000

   2   2p3/2 -3/2  -2  10     -31.27899918       -25846.219    -0.998
   2   2p3/2 -1/2  -2   3     -31.27900118        -8615.303    -0.333
   2   2p1/2 -1/2   1   5     -31.70199896       -45067.752     0.332
   2   2p3/2  1/2  -2   7     -31.27900318         8615.508     0.333
   2   2p1/2  1/2   1   2     -31.70199700        45067.554    -0.332
   2   2p3/2  3/2  -2   2     -31.27900518        25846.212     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38106510       -21236.597    -1.000
   2   3s1/2  1/2  -1   3      -3.38108908        21236.593     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.64829882        -2969.930    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830692         -989.556    -0.334
   2   3p1/2 -1/2   1   5      -1.69648486        -5193.607     0.334
   2   3p3/2  1/2  -2   3      -1.64831503          990.398     0.333
   2   3p1/2  1/2   1   3      -1.69647676         5192.767    -0.333
   2   3p3/2  3/2  -2   3      -1.64832314         2969.928     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000028

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04222334     -2023733.422    -0.991
   3   1s1/2  1/2  -1   1    -392.04222356      2023733.437     0.991
                                                      0.015    -0.000

   3   2s1/2 -1/2  -1   7     -42.99787735      -180157.596    -0.998
   3   2s1/2  1/2  -1   3     -42.99775187       180158.292     0.998
                                                      0.697    -0.000

   3   2p3/2 -3/2  -2   9     -35.60189719       -30275.985    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186437       -10093.615    -0.333
   3   2p1/2 -1/2   1   5     -36.12212295       -53011.838     0.332
   3   2p3/2  1/2  -2   3     -35.60183155        10090.415     0.333
   3   2p1/2  1/2   1   3     -36.12215507        53014.919    -0.332
   3   2p3/2  3/2  -2   2     -35.60179874        30276.103     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.94318460       -25399.144    -1.000
   3   3s1/2  1/2  -1   3      -3.94285964        25398.914     1.000
                                                     -0.230     0.000

   3   3p3/2 -3/2  -2  14      -2.02505673        -3601.943    -1.000
   3   3p3/2 -1/2  -2   4      -2.02495058        -1205.903    -0.329
   3   3p1/2 -1/2   1   5      -2.08633065        -6321.397     0.328
   3   3p3/2  1/2  -2   3      -2.02484480         1195.453     0.338
   3   3p1/2  1/2   1   3      -2.08643678         6331.900    -0.338
   3   3p3/2  3/2  -2   3      -2.02473938         3601.889     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.479
                                      (S)             0.481
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000084

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21091470     -2312160.652    -0.990
   4   1s1/2  1/2  -1   2    -430.21091207      2312160.731     0.990
                                                      0.079    -0.000

   4   2s1/2 -1/2  -1   7     -48.05608380      -209108.279    -0.998
   4   2s1/2  1/2  -1   3     -48.05560951       209110.923     0.998
                                                      2.644    -0.000

   4   2p3/2 -3/2  -2   9     -40.11069034       -35186.434    -0.998
   4   2p3/2 -1/2  -2   3     -40.11056643       -11734.658    -0.332
   4   2p1/2 -1/2   1   5     -40.74403940       -61877.772     0.331
   4   2p3/2  1/2  -2   3     -40.11044256        11723.124     0.333
   4   2p1/2  1/2   1   3     -40.74416053        61888.854    -0.332
   4   2p3/2  3/2  -2   3     -40.11031874        35186.881     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.49536066       -29945.873    -1.000
   4   3s1/2  1/2  -1   3      -4.49425092        29944.684     1.000
                                                     -1.189     0.000

   4   3p3/2 -3/2  -2  14      -2.38805797        -4285.994    -1.000
   4   3p3/2 -1/2  -2   4      -2.38769553        -1445.896    -0.321
   4   3p1/2 -1/2   1   5      -2.46408268        -7547.361     0.320
   4   3p3/2  1/2  -2   3      -2.38733650         1412.039     0.346
   4   3p1/2  1/2   1   3      -2.46444341         7581.487    -0.345
   4   3p3/2  3/2  -2   3      -2.38698081         4285.726     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.527
                                      (S)             1.534
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000114

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39917104      -345273.511    -0.997
   5   1s1/2  1/2  -1   2    -109.39917368       345273.510     0.997
                                                     -0.002     0.000

   5   2s1/2 -1/2  -1  12      -6.75934584       -23344.558    -1.000
   5   2s1/2  1/2  -1   2      -6.75934869        23344.559     1.000
                                                      0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97019865        -3545.661    -1.000
   5   2p3/2 -1/2  -2   4      -3.97019979        -1181.783    -0.333
   5   2p1/2 -1/2   1   5      -4.00254072        -6008.283     0.333
   5   2p3/2  1/2  -2   2      -3.97020092         1181.991     0.333
   5   2p1/2  1/2   1   2      -4.00253959         6008.075    -0.333
   5   2p3/2  3/2  -2   2      -3.97020205         3545.660     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    -355.63805337     -1761354.520    -0.992
   6   1s1/2  1/2  -1   2    -355.63805240      1761354.523     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.14979037      -154129.256    -0.999
   6   2s1/2  1/2  -1   2     -38.14981218       154129.130     0.999
                                                     -0.125     0.000

   6   2p3/2 -3/2  -2  10     -31.28252229       -25846.149    -0.998
   6   2p3/2 -1/2  -2   3     -31.28252789        -8615.093    -0.333
   6   2p1/2 -1/2   1   5     -31.70552768       -45067.791     0.332
   6   2p3/2  1/2  -2   3     -31.28253349         8615.666     0.333
   6   2p1/2  1/2   1   2     -31.70552221        45067.240    -0.332
   6   2p3/2  3/2  -2   2     -31.28253908        25846.128     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38372124       -21241.435    -1.000
   6   3s1/2  1/2  -1   3      -3.38378483        21241.460     1.000
                                                      0.025    -0.000

   6   3p3/2 -3/2  -2  14      -1.65070535        -2971.038    -1.000
   6   3p3/2 -1/2  -2   3      -1.65072607         -989.272    -0.334
   6   3p1/2 -1/2   1   5      -1.69893939        -5196.163     0.334
   6   3p3/2  1/2  -2   3      -1.65074680          991.426     0.332
   6   3p1/2  1/2   1   3      -1.69891861         5194.003    -0.332
   6   3p3/2  3/2  -2   3      -1.65076755         2971.045     1.000
                                                      0.000    -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: -0.00000033

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04540013     -2023733.459    -0.991
   7   1s1/2  1/2  -1   1    -392.04540032      2023733.458     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00107343      -180158.008    -0.998
   7   2s1/2  1/2  -1   2     -43.00109165       180157.911     0.998
                                                     -0.097     0.000

   7   2p3/2 -3/2  -2   9     -35.60509748       -30276.033    -0.998
   7   2p3/2 -1/2  -2   3     -35.60510226       -10091.775    -0.333
   7   2p1/2 -1/2   1   5     -36.12539759       -53013.567     0.332
   7   2p3/2  1/2  -2   2     -35.60510704        10092.241     0.333
   7   2p1/2  1/2   1   2     -36.12539291        53013.117    -0.332
   7   2p3/2  3/2  -2   2     -35.60511182        30276.016     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94567665       -25402.725    -1.000
   7   3s1/2  1/2  -1   3      -3.94572338        25402.752     1.000
                                                      0.028    -0.000

   7   3p3/2 -3/2  -2  14      -2.02737728        -3602.811    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739246        -1200.189    -0.334
   7   3p1/2 -1/2   1   5      -2.08891142        -6328.970     0.334
   7   3p3/2  1/2  -2   3      -2.02740766         1201.689     0.333
   7   3p1/2  1/2   1   3      -2.08889619         6327.462    -0.332
   7   3p3/2  3/2  -2   3      -2.02742285         3602.819     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.070
                                      (S)            -0.071
  *********************************************************


          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    -430.21302051     -2312161.090    -0.990
   8   1s1/2  1/2  -1   2    -430.21302296      2312161.019     0.990
                                                     -0.071     0.000

   8   2s1/2 -1/2  -1   7     -48.05761693      -209111.007    -0.998
   8   2s1/2  1/2  -1   3     -48.05806292       209108.528     0.998
                                                     -2.479     0.000

   8   2p3/2 -3/2  -2   9     -40.11233088       -35186.907    -0.998
   8   2p3/2 -1/2  -2   3     -40.11244731       -11723.481    -0.333
   8   2p1/2 -1/2   1   5     -40.74615880       -61888.595     0.332
   8   2p3/2  1/2  -2   3     -40.11256378        11734.327     0.332
   8   2p1/2  1/2   1   3     -40.74604490        61878.174    -0.331
   8   2p3/2  3/2  -2   3     -40.11268030        35186.488     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49603040       -29946.758    -1.000
   8   3s1/2  1/2  -1   3      -4.49708055        29947.797     1.000
                                                      1.039    -0.000

   8   3p3/2 -3/2  -2  14      -2.38865818        -4286.271    -1.000
   8   3p3/2 -1/2  -2   4      -2.38899579        -1413.051    -0.345
   8   3p1/2 -1/2   1   5      -2.46609497        -7581.527     0.345
   8   3p3/2  1/2  -2   3      -2.38933639         1445.167     0.321
   8   3p1/2  1/2   1   3      -2.46575287         7549.176    -0.321
   8   3p3/2  3/2  -2   3      -2.38968007         4286.506     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.505
                                      (S)            -1.512
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000111


 *******************************************************************************
                                <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       -0.0318342923
                  INT       -0.0318342923     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000011519
                  INT       -0.0000011519     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000198
                  INT        0.0000000198     RAT   0.9999999990
 IT   2  charge   DNS       -0.0392959729
                  INT       -0.0392959729     RAT   1.0000000000
 IT   2  spin     DNS        0.0000284618
                  INT        0.0000284618     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000039690
                  INT       -0.0000039690     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197926214
                  INT       -0.0197926214     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001775519
                  INT       -0.0001775519     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000080801
                  INT        0.0000080801     RAT   1.0000000000
 IT   4  charge   DNS        0.0014214878
                  INT        0.0014214878     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004263208
                  INT       -0.0004263208     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000060203
                  INT        0.0000060203     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007411
                  INT       -0.0320007411     RAT   1.0000000000
 IT   5  spin     DNS        0.0000008233
                  INT        0.0000008233     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001286
                  INT       -0.0000001286     RAT   1.0000000001
 IT   6  charge   DNS       -0.0420106360
                  INT       -0.0420106360     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000156102
                  INT       -0.0000156102     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000042223
                  INT        0.0000042223     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251656377
                  INT       -0.0251656377     RAT   1.0000000000
 IT   7  spin     DNS        0.0001078453
                  INT        0.0001078453     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000028639
                  INT       -0.0000028639     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039392457
                  INT       -0.0039392457     RAT   1.0000000000
 IT   8  spin     DNS        0.0004694656
                  INT        0.0004694656     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000074623
                  INT       -0.0000074623     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000369576
 <SCF>:     TOTDOSEF    33.7341410160  TOTDOSEFX   33.7341410160

 <CHRDNS>:  TOTNOS       9.0000369576  DQ           0.0000369576
 <CHRDNS>:  TOTDOS      33.7341410160  TOTDOSX     33.7341410160


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00003696 els.
 E_F CORRECTION     -0.00000110
 NEW FERMI ENERGY    0.69784116


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0001  -0.0000   0.00000  0.00000    -0.11 s     -0.00
  p    1.7508   1.5391    0.0003   0.0000   0.00003 -0.00000    -0.00 ns    -0.00
  d    1.8096   0.3404    0.0011   0.0001  -0.00010 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0003   0.0001  -0.00002  0.00000   -0.00
 sum   4.1415   2.9884    0.0017   0.0001  -0.00010 -0.00000    -0.11 v+c   -0.12
 E_band         1.28202260 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0002   0.0000   0.00000 -0.00000     0.02 s     -0.05
  p    2.7370   0.6866   -0.0004   0.0001   0.00002 -0.00000    -0.00 ns     0.00
  d   15.2116   2.5969   -0.0284   0.0001   0.00139 -0.00002    -0.01 cor   -0.05
  f    0.4132   0.0671    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  18.5897   3.9108   -0.0287   0.0002   0.00139 -0.00003     0.01 v+c   -0.04
 E_band         2.19092793 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0001   0.00000  0.00000    -0.36 s      0.48
  p    2.5968   0.7500   -0.0001  -0.0001   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6439   3.5881   -0.0291  -0.0041   0.00048  0.00008     0.04 cor    0.48
  f    0.3968   0.0639    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  21.8619   5.0040   -0.0290  -0.0042   0.00048  0.00008    -0.32 v+c    0.16
 E_band         2.83923533 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0002   0.00000  0.00000    -0.96 s      1.53
  p    2.5595   0.7869    0.0002  -0.0002   0.00002 -0.00000     0.00 ns    -0.01
  d   19.9868   4.6037    0.0243  -0.0146  -0.00547  0.00016     0.12 cor    1.53
  f    0.3813   0.0610    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  23.1539   6.0846    0.0247  -0.0149  -0.00548  0.00016    -0.83 v+c    0.69
 E_band         3.48415389 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0001  -0.00000 -0.00000     0.18 s     -0.00
  p    1.7381   1.5400    0.0006   0.0001  -0.00003  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0007  -0.0001   0.00016  0.00000     0.00 cor   -0.00
  f    0.3841   0.0609   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum   4.2169   2.9948   -0.0001  -0.0000   0.00015  0.00000     0.18 v+c    0.18
 E_band         1.27900986 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0003   0.0000  -0.00000 -0.00000     0.14 s     -0.10
  p    2.6450   0.6959    0.0018  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0305   0.0006  -0.00121  0.00002     0.00 cor   -0.10
  f    0.4141   0.0674   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum  17.7980   3.9171    0.0324   0.0005  -0.00121  0.00002     0.15 v+c    0.05
 E_band         2.18370072 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0003   0.0000  -0.00000 -0.00000     0.15 s     -0.07
  p    2.5155   0.7582    0.0017  -0.0000  -0.00003  0.00000     0.00 ns     0.00
  d   18.4384   3.5874    0.0357   0.0015  -0.00127 -0.00002    -0.01 cor   -0.07
  f    0.3975   0.0643   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum  21.5844   5.0098    0.0375   0.0015  -0.00127 -0.00002     0.14 v+c    0.07
 E_band         2.83085870 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0002   0.0002  -0.00000 -0.00000     1.03 s     -1.51
  p    2.4850   0.7937    0.0013   0.0002  -0.00003  0.00000    -0.00 ns     0.01
  d   20.5772   4.6051   -0.0102   0.0147   0.00532 -0.00015    -0.12 cor   -1.51
  f    0.3819   0.0614   -0.0001  -0.0000   0.00003 -0.00000    0.00
 sum  23.6800   6.0905   -0.0089   0.0150   0.00532 -0.00015     0.91 v+c   -0.60
 E_band         3.47787024 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7341   9.0000            -0.0005            0.00002
 E_band         4.89183087 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988378307527917     
 <SCF>:   QEL    21.910827886469633     
 <SCF>:   QEL    23.004049546672761     
 <SCF>:   QEL    24.084581105046986     
 <SCF>:   QEL    12.994818495285108     
 <SCF>:   QEL    21.917058396957813     
 <SCF>:   QEL    23.009833702855435     
 <SCF>:   QEL    24.090479482295517     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91083  -0.08917   0.00000    1  -0.00114   0.00080
       3   721  23  23.00405   0.00405  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08458   0.08458  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91706  -0.08294  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09048   0.09048   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818136

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750631
 *******************************************************************************

     rms-error for type  1:  V =  7.5811D-05     B =  3.9960D-05
     rms-error for type  2:  V =  1.1951D-04     B =  8.8083D-05
     rms-error for type  3:  V =  7.8711D-05     B =  1.6533D-04
     rms-error for type  4:  V =  1.1794D-04     B =  8.5018D-05
     rms-error for type  5:  V =  7.8419D-05     B =  3.2155D-05
     rms-error for type  6:  V =  1.1136D-04     B =  1.1328D-04
     rms-error for type  7:  V =  8.4486D-05     B =  1.6895D-04
     rms-error for type  8:  V =  1.3305D-04     B =  1.2789D-04
     iter.  45     average:  V =  1.3305D-04     B =  1.6895D-04

     execution time for last iteration        11.099 sec


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


 *******************************************************************************
  45 ERR 0.133E-03 0.169E-03 EF  0.69784 -0.00000 D  33.734 M  -0.0005   0.0000
     ETOT      -3090.29818136    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  =  -1.648

          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    -109.395923     2     2    core     -
          Al     1  13   2  s  1/2      -6.756932     2     4    core     -
          Al     1  13   2  p  1/2      -4.000097
          Al     1  13   2  p  3/2      -3.967761     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634807     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146252     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702009
          Ti     2  22   2  p  3/2     -31.279013     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381078     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696482
          Ti     2  22   3  p  3/2      -1.648312     6    18    core     -

          V      3  23   1  s  1/2    -392.042236     2     2    core     -
          V      3  23   2  s  1/2     -42.997821     2     4    core     -
          V      3  23   2  p  1/2     -36.122146
          V      3  23   2  p  3/2     -35.601855     6    10    core     -
          V      3  23   3  s  1/2      -3.943022     2    12    core     -
          V      3  23   3  p  1/2      -2.086383
          V      3  23   3  p  3/2      -2.024898     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210939     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055861     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744116
          Cr     4  24   2  p  3/2     -40.110520     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494806     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464260
          Cr     4  24   3  p  3/2      -2.387520     6    18    core     -

          Al     5  13   1  s  1/2    -109.399179     2     2    core     -
          Al     5  13   2  s  1/2      -6.759348     2     4    core     -
          Al     5  13   2  p  1/2      -4.002541
          Al     5  13   2  p  3/2      -3.970201     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638071     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149811     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705536
          Ti     6  22   2  p  3/2     -31.282541     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383754     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698930
          Ti     6  22   3  p  3/2      -1.650737     6    18    core     -

          V      7  23   1  s  1/2    -392.045413     2     2    core     -
          V      7  23   2  s  1/2     -43.001089     2     4    core     -
          V      7  23   2  p  1/2     -36.125403
          V      7  23   2  p  3/2     -35.605112     6    10    core     -
          V      7  23   3  s  1/2      -3.945700     2    12    core     -
          V      7  23   3  p  1/2      -2.088904
          V      7  23   3  p  3/2      -2.027400     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213048     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057854     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746118
          Cr     8  24   2  p  3/2     -40.112521     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496555     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465921
          Cr     8  24   3  p  3/2      -2.389169     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    -109.39592340      -345273.027    -0.997
   1   1s1/2  1/2  -1   1    -109.39592325       345273.025     0.997
                                                     -0.002     0.000

   1   2s1/2 -1/2  -1  12      -6.75693173       -23342.785    -1.000
   1   2s1/2  1/2  -1   1      -6.75693172        23342.783     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96776105        -3545.236    -1.000
   1   2p3/2 -1/2  -2   3      -3.96776110        -1181.742    -0.333
   1   2p1/2 -1/2   1   6      -4.00009678        -6007.471     0.333
   1   2p3/2  1/2  -2   5      -3.96776114         1181.749     0.333
   1   2p1/2  1/2   1   2      -4.00009674         6007.464    -0.333
   1   2p3/2  3/2  -2   2      -3.96776118         3545.236     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    -355.63480661     -1761354.773    -0.992
   2   1s1/2  1/2  -1   1    -355.63480670      1761354.771     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14624905      -154129.378    -0.999
   2   2s1/2  1/2  -1   2     -38.14625561       154129.342     0.999
                                                     -0.036     0.000

   2   2p3/2 -3/2  -2  10     -31.27901084       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901258        -8615.317    -0.333
   2   2p1/2 -1/2   1   5     -31.70201018       -45067.746     0.332
   2   2p3/2  1/2  -2   7     -31.27901433         8615.496     0.333
   2   2p1/2  1/2   1   2     -31.70200847        45067.574    -0.332
   2   2p3/2  3/2  -2   2     -31.27901607        25846.216     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38106767       -21236.609    -1.000
   2   3s1/2  1/2  -1   3      -3.38108868        21236.605     1.000
                                                     -0.004     0.000

   2   3p3/2 -3/2  -2  14      -1.64830108        -2969.932    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830821         -989.607    -0.334
   2   3p1/2 -1/2   1   5      -1.69648521        -5193.561     0.333
   2   3p3/2  1/2  -2   3      -1.64831534          990.348     0.333
   2   3p1/2  1/2   1   3      -1.69647808         5192.822    -0.333
   2   3p3/2  3/2  -2   3      -1.64832248         2969.930     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.042
                                      (S)            -0.042
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000026

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04223567     -2023733.430    -0.991
   3   1s1/2  1/2  -1   1    -392.04223588      2023733.444     0.991
                                                      0.014    -0.000

   3   2s1/2 -1/2  -1   7     -42.99788258      -180157.619    -0.998
   3   2s1/2  1/2  -1   3     -42.99776013       180158.299     0.998
                                                      0.680    -0.000

   3   2p3/2 -3/2  -2   9     -35.60190344       -30275.989    -0.998
   3   2p3/2 -1/2  -2   3     -35.60187141       -10093.578    -0.333
   3   2p1/2 -1/2   1   5     -36.12213083       -53011.880     0.332
   3   2p3/2  1/2  -2   3     -35.60183938        10090.455     0.333
   3   2p1/2  1/2   1   3     -36.12216218        53014.887    -0.332
   3   2p3/2  3/2  -2   2     -35.60180736        30276.105     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.94318077       -25399.148    -1.000
   3   3s1/2  1/2  -1   3      -3.94286365        25398.923     1.000
                                                     -0.224     0.000

   3   3p3/2 -3/2  -2  14      -2.02505292        -3601.944    -1.000
   3   3p3/2 -1/2  -2   4      -2.02494934        -1205.775    -0.329
   3   3p1/2 -1/2   1   5      -2.08633195        -6321.527     0.329
   3   3p3/2  1/2  -2   3      -2.02484611         1195.578     0.338
   3   3p1/2  1/2   1   3      -2.08643551         6331.777    -0.338
   3   3p3/2  3/2  -2   3      -2.02474322         3601.891     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.467
                                      (S)             0.470
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000082

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21093982     -2312160.665    -0.990
   4   1s1/2  1/2  -1   2    -430.21093722      2312160.743     0.990
                                                      0.078    -0.000

   4   2s1/2 -1/2  -1   7     -48.05609546      -209108.325    -0.998
   4   2s1/2  1/2  -1   3     -48.05562571       209110.943     0.998
                                                      2.618    -0.000

   4   2p3/2 -3/2  -2   9     -40.11070403       -35186.443    -0.998
   4   2p3/2 -1/2  -2   3     -40.11058130       -11734.605    -0.332
   4   2p1/2 -1/2   1   5     -40.74405557       -61877.837     0.331
   4   2p3/2  1/2  -2   3     -40.11045861        11723.181     0.333
   4   2p1/2  1/2   1   3     -40.74417554        61888.813    -0.332
   4   2p3/2  3/2  -2   3     -40.11033598        35186.885     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.49535582       -29945.877    -1.000
   4   3s1/2  1/2  -1   3      -4.49425625        29944.705     1.000
                                                     -1.172     0.000

   4   3p3/2 -3/2  -2  14      -2.38805330        -4285.995    -1.000
   4   3p3/2 -1/2  -2   4      -2.38769414        -1445.738    -0.321
   4   3p1/2 -1/2   1   5      -2.46408446        -7547.526     0.321
   4   3p3/2  1/2  -2   3      -2.38733835         1412.186     0.346
   4   3p1/2  1/2   1   3      -2.46444194         7581.343    -0.345
   4   3p3/2  3/2  -2   3      -2.38698583         4285.730     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.517
                                      (S)             1.524
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000114

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39917815      -345273.521    -0.997
   5   1s1/2  1/2  -1   2    -109.39918066       345273.520     0.997
                                                     -0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.75934623       -23344.559    -1.000
   5   2s1/2  1/2  -1   2      -6.75934891        23344.559     1.000
                                                      0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97019922        -3545.661    -1.000
   5   2p3/2 -1/2  -2   4      -3.97020029        -1181.789    -0.333
   5   2p1/2 -1/2   1   5      -4.00254117        -6008.278     0.333
   5   2p3/2  1/2  -2   2      -3.97020136         1181.985     0.333
   5   2p1/2  1/2   1   2      -4.00254010         6008.082    -0.333
   5   2p3/2  3/2  -2   2      -3.97020243         3545.661     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    -355.63807130     -1761354.531    -0.992
   6   1s1/2  1/2  -1   2    -355.63807038      1761354.534     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.14980065      -154129.271    -0.999
   6   2s1/2  1/2  -1   2     -38.14982109       154129.154     0.999
                                                     -0.117     0.000

   6   2p3/2 -3/2  -2  10     -31.28253339       -25846.152    -0.998
   6   2p3/2 -1/2  -2   3     -31.28253864        -8615.113    -0.333
   6   2p1/2 -1/2   1   5     -31.70553815       -45067.780     0.332
   6   2p3/2  1/2  -2   3     -31.28254388         8615.649     0.333
   6   2p1/2  1/2   1   2     -31.70553302        45067.264    -0.332
   6   2p3/2  3/2  -2   2     -31.28254912        25846.132     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38372422       -21241.446    -1.000
   6   3s1/2  1/2  -1   3      -3.38378375        21241.470     1.000
                                                      0.024    -0.000

   6   3p3/2 -3/2  -2  14      -1.65070807        -2971.040    -1.000
   6   3p3/2 -1/2  -2   3      -1.65072746         -989.342    -0.334
   6   3p1/2 -1/2   1   5      -1.69893947        -5196.098     0.334
   6   3p3/2  1/2  -2   3      -1.65074685          991.357     0.332
   6   3p1/2  1/2   1   3      -1.69892003         5194.076    -0.332
   6   3p3/2  3/2  -2   3      -1.65076627         2971.047     1.000
                                                      0.000    -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: -0.00000030

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04541265     -2023733.467    -0.991
   7   1s1/2  1/2  -1   1    -392.04541282      2023733.466     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00107846      -180158.032    -0.998
   7   2s1/2  1/2  -1   2     -43.00109971       180157.918     0.998
                                                     -0.115     0.000

   7   2p3/2 -3/2  -2   9     -35.60510356       -30276.037    -0.998
   7   2p3/2 -1/2  -2   3     -35.60510913       -10091.737    -0.333
   7   2p1/2 -1/2   1   5     -36.12540531       -53013.610     0.332
   7   2p3/2  1/2  -2   2     -35.60511471        10092.281     0.333
   7   2p1/2  1/2   1   2     -36.12539985        53013.086    -0.332
   7   2p3/2  3/2  -2   2     -35.60512028        30276.018     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94567272       -25402.728    -1.000
   7   3s1/2  1/2  -1   3      -3.94572732        25402.761     1.000
                                                      0.033    -0.000

   7   3p3/2 -3/2  -2  14      -2.02737339        -3602.812    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739113        -1200.063    -0.334
   7   3p1/2 -1/2   1   5      -2.08891268        -6329.099     0.334
   7   3p3/2  1/2  -2   3      -2.02740889         1201.817     0.332
   7   3p1/2  1/2   1   3      -2.08889487         6327.336    -0.332
   7   3p3/2  3/2  -2   3      -2.02742665         3602.821     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.082
                                      (S)            -0.082
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000011

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21304641     -2312161.104    -0.990
   8   1s1/2  1/2  -1   2    -430.21304885      2312161.033     0.990
                                                     -0.071     0.000

   8   2s1/2 -1/2  -1   7     -48.05763110      -209111.041    -0.998
   8   2s1/2  1/2  -1   3     -48.05807690       209108.562     0.998
                                                     -2.479     0.000

   8   2p3/2 -3/2  -2   9     -40.11234663       -35186.914    -0.998
   8   2p3/2 -1/2  -2   3     -40.11246301       -11723.485    -0.333
   8   2p1/2 -1/2   1   5     -40.74617459       -61888.605     0.332
   8   2p3/2  1/2  -2   3     -40.11257944        11734.327     0.332
   8   2p1/2  1/2   1   3     -40.74606074        61878.189    -0.331
   8   2p3/2  3/2  -2   3     -40.11269591        35186.495     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49603086       -29946.768    -1.000
   8   3s1/2  1/2  -1   3      -4.49708011        29947.812     1.000
                                                      1.044    -0.000

   8   3p3/2 -3/2  -2  14      -2.38865865        -4286.273    -1.000
   8   3p3/2 -1/2  -2   4      -2.38899591        -1413.068    -0.345
   8   3p1/2 -1/2   1   5      -2.46609478        -7581.516     0.345
   8   3p3/2  1/2  -2   3      -2.38933616         1445.151     0.321
   8   3p1/2  1/2   1   3      -2.46575302         7549.197    -0.321
   8   3p3/2  3/2  -2   3      -2.38967948         4286.509     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.499
                                      (S)            -1.506
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000111


 *******************************************************************************
                                <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       -0.0318342001
                  INT       -0.0318342001     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000012281
                  INT       -0.0000012281     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000242
                  INT        0.0000000242     RAT   0.9999999995
 IT   2  charge   DNS       -0.0392968019
                  INT       -0.0392968019     RAT   1.0000000000
 IT   2  spin     DNS        0.0000276362
                  INT        0.0000276362     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000039790
                  INT       -0.0000039790     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197930583
                  INT       -0.0197930583     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001758616
                  INT       -0.0001758616     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000079085
                  INT        0.0000079085     RAT   1.0000000000
 IT   4  charge   DNS        0.0014217326
                  INT        0.0014217326     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004244752
                  INT       -0.0004244752     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000059266
                  INT        0.0000059266     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320006687
                  INT       -0.0320006687     RAT   1.0000000000
 IT   5  spin     DNS        0.0000007493
                  INT        0.0000007493     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001245
                  INT       -0.0000001245     RAT   1.0000000003
 IT   6  charge   DNS       -0.0420112344
                  INT       -0.0420112344     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000163963
                  INT       -0.0000163963     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000041889
                  INT        0.0000041889     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251659608
                  INT       -0.0251659608     RAT   1.0000000000
 IT   7  spin     DNS        0.0001084812
                  INT        0.0001084812     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000030037
                  INT       -0.0000030037     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039391892
                  INT       -0.0039391892     RAT   1.0000000000
 IT   8  spin     DNS        0.0004669232
                  INT        0.0004669232     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000075014
                  INT       -0.0000075014     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999940592
 <SCF>:     TOTDOSEF    33.7345392319  TOTDOSEFX   33.7345392319

 <CHRDNS>:  TOTNOS       8.9999940592  DQ          -0.0000059408
 <CHRDNS>:  TOTDOS      33.7345392319  TOTDOSX     33.7345392319


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000594 els.
 E_F CORRECTION      0.00000018
 NEW FERMI ENERGY    0.69784134


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0001  -0.0000   0.00000  0.00000    -0.11 s     -0.00
  p    1.7508   1.5391    0.0003   0.0000   0.00003 -0.00000    -0.00 ns    -0.00
  d    1.8096   0.3404    0.0011   0.0001  -0.00010 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0003   0.0001  -0.00002  0.00000   -0.00
 sum   4.1416   2.9884    0.0016   0.0001  -0.00010 -0.00000    -0.11 v+c   -0.12
 E_band         1.28202370 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0002   0.0000   0.00000 -0.00000     0.01 s     -0.04
  p    2.7370   0.6866   -0.0005   0.0001   0.00002 -0.00000    -0.00 ns     0.00
  d   15.2118   2.5969   -0.0285   0.0001   0.00138 -0.00002    -0.01 cor   -0.04
  f    0.4132   0.0671    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  18.5899   3.9108   -0.0288   0.0002   0.00138 -0.00003     0.00 v+c   -0.04
 E_band         2.19092741 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0001   0.00000  0.00000    -0.35 s      0.47
  p    2.5969   0.7500   -0.0001  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6442   3.5881   -0.0291  -0.0041   0.00050  0.00008     0.03 cor    0.47
  f    0.3968   0.0639    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  21.8622   5.0040   -0.0291  -0.0041   0.00050  0.00008    -0.32 v+c    0.15
 E_band         2.83923544 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0002   0.00000  0.00000    -0.95 s      1.52
  p    2.5596   0.7869    0.0002  -0.0002   0.00002 -0.00000     0.00 ns    -0.01
  d   19.9871   4.6037    0.0240  -0.0145  -0.00542  0.00016     0.12 cor    1.52
  f    0.3813   0.0610    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  23.1542   6.0846    0.0244  -0.0148  -0.00543  0.00016    -0.83 v+c    0.69
 E_band         3.48415643 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0001  -0.00000 -0.00000     0.18 s     -0.00
  p    1.7381   1.5400    0.0006   0.0001  -0.00003  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0007  -0.0001   0.00015  0.00000     0.00 cor   -0.00
  f    0.3841   0.0609   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum   4.2169   2.9948   -0.0001  -0.0000   0.00015  0.00000     0.18 v+c    0.18
 E_band         1.27901105 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0003   0.0000  -0.00000 -0.00000     0.13 s     -0.09
  p    2.6450   0.6959    0.0018  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   14.5036   2.5954    0.0301   0.0005  -0.00121  0.00002     0.00 cor   -0.09
  f    0.4141   0.0674   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum  17.7982   3.9171    0.0320   0.0004  -0.00120  0.00002     0.14 v+c    0.05
 E_band         2.18370075 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0003   0.0000  -0.00000 -0.00000     0.15 s     -0.08
  p    2.5155   0.7582    0.0017  -0.0000  -0.00003  0.00000     0.00 ns     0.00
  d   18.4386   3.5874    0.0354   0.0016  -0.00124 -0.00002    -0.01 cor   -0.08
  f    0.3975   0.0643   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum  21.5846   5.0098    0.0372   0.0015  -0.00125 -0.00002     0.14 v+c    0.06
 E_band         2.83085859 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0002   0.0002  -0.00000 -0.00000     1.02 s     -1.51
  p    2.4850   0.7937    0.0012   0.0002  -0.00003  0.00000    -0.00 ns     0.01
  d   20.5775   4.6051   -0.0103   0.0147   0.00531 -0.00015    -0.12 cor   -1.50
  f    0.3819   0.0614   -0.0001  -0.0000   0.00003 -0.00000    0.00
 sum  23.6803   6.0905   -0.0090   0.0150   0.00532 -0.00015     0.90 v+c   -0.60
 E_band         3.47786879 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7345   9.0000            -0.0005            0.00002
 E_band         4.89183162 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988381226424805     
 <SCF>:   QEL    21.910825387899070     
 <SCF>:   QEL    23.004048550108294     
 <SCF>:   QEL    24.084584378965168     
 <SCF>:   QEL    12.994821865897885     
 <SCF>:   QEL    21.917057062724279     
 <SCF>:   QEL    23.009832572482001     
 <SCF>:   QEL    24.090475748572178     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91083  -0.08917   0.00000    1  -0.00114   0.00080
       3   721  23  23.00405   0.00405  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08458   0.08458   0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91706  -0.08294  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09048   0.09048   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818133

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750632
 *******************************************************************************

     rms-error for type  1:  V =  6.0092D-05     B =  3.5871D-05
     rms-error for type  2:  V =  7.2699D-05     B =  8.3179D-05
     rms-error for type  3:  V =  5.9858D-05     B =  1.5536D-04
     rms-error for type  4:  V =  8.2638D-05     B =  8.5087D-05
     rms-error for type  5:  V =  7.0401D-05     B =  2.8341D-05
     rms-error for type  6:  V =  9.3772D-05     B =  1.0554D-04
     rms-error for type  7:  V =  7.7532D-05     B =  1.5717D-04
     rms-error for type  8:  V =  1.5850D-04     B =  1.1539D-04
     iter.  46     average:  V =  1.5850D-04     B =  1.5717D-04

     execution time for last iteration        11.099 sec


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


 *******************************************************************************
  46 ERR 0.159E-03 0.157E-03 EF  0.69784  0.00000 D  33.735 M  -0.0005   0.0000
     ETOT      -3090.29818133    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  =  -1.648

          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    -109.395933     2     2    core     -
          Al     1  13   2  s  1/2      -6.756932     2     4    core     -
          Al     1  13   2  p  1/2      -4.000097
          Al     1  13   2  p  3/2      -3.967761     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634831     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146266     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702024
          Ti     2  22   2  p  3/2     -31.279028     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381079     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696482
          Ti     2  22   3  p  3/2      -1.648313     6    18    core     -

          V      3  23   1  s  1/2    -392.042252     2     2    core     -
          V      3  23   2  s  1/2     -42.997830     2     4    core     -
          V      3  23   2  p  1/2     -36.122156
          V      3  23   2  p  3/2     -35.601865     6    10    core     -
          V      3  23   3  s  1/2      -3.943022     2    12    core     -
          V      3  23   3  p  1/2      -2.086383
          V      3  23   3  p  3/2      -2.024898     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210972     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055879     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744136
          Cr     4  24   2  p  3/2     -40.110540     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494805     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464259
          Cr     4  24   3  p  3/2      -2.387519     6    18    core     -

          Al     5  13   1  s  1/2    -109.399189     2     2    core     -
          Al     5  13   2  s  1/2      -6.759347     2     4    core     -
          Al     5  13   2  p  1/2      -4.002541
          Al     5  13   2  p  3/2      -3.970201     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638094     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149823     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705549
          Ti     6  22   2  p  3/2     -31.282555     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383755     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698930
          Ti     6  22   3  p  3/2      -1.650738     6    18    core     -

          V      7  23   1  s  1/2    -392.045429     2     2    core     -
          V      7  23   2  s  1/2     -43.001098     2     4    core     -
          V      7  23   2  p  1/2     -36.125412
          V      7  23   2  p  3/2     -35.605121     6    10    core     -
          V      7  23   3  s  1/2      -3.945700     2    12    core     -
          V      7  23   3  p  1/2      -2.088903
          V      7  23   3  p  3/2      -2.027400     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213083     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057874     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746140
          Cr     8  24   2  p  3/2     -40.112543     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496556     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465921
          Cr     8  24   3  p  3/2      -2.389169     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    -109.39593354      -345273.041    -0.997
   1   1s1/2  1/2  -1   1    -109.39593320       345273.039     0.997
                                                     -0.002     0.000

   1   2s1/2 -1/2  -1  12      -6.75693177       -23342.786    -1.000
   1   2s1/2  1/2  -1   2      -6.75693155        23342.785     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96776140        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96776135        -1181.750    -0.333
   1   2p1/2 -1/2   1   6      -4.00009695        -6007.464     0.333
   1   2p3/2  1/2  -2   6      -3.96776130         1181.741     0.333
   1   2p1/2  1/2   1   3      -4.00009700         6007.474    -0.333
   1   2p3/2  3/2  -2   2      -3.96776125         3545.237     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    -355.63483106     -1761354.787    -0.992
   2   1s1/2  1/2  -1   1    -355.63483120      1761354.785     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14626322      -154129.400    -0.999
   2   2s1/2  1/2  -1   2     -38.14626824       154129.372     0.999
                                                     -0.028     0.000

   2   2p3/2 -3/2  -2  10     -31.27902614       -25846.227    -0.998
   2   2p3/2 -1/2  -2   3     -31.27902748        -8615.339    -0.333
   2   2p1/2 -1/2   1   5     -31.70202479       -45067.736     0.332
   2   2p3/2  1/2  -2   2     -31.27902883         8615.477     0.333
   2   2p1/2  1/2   1   2     -31.70202347        45067.603    -0.332
   2   2p3/2  3/2  -2   2     -31.27903018        25846.223     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38107110       -21236.625    -1.000
   2   3s1/2  1/2  -1   3      -3.38108753        21236.619     1.000
                                                     -0.006     0.000

   2   3p3/2 -3/2  -2  14      -1.64830412        -2969.935    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830975         -989.686    -0.334
   2   3p1/2 -1/2   1   5      -1.69648529        -5193.488     0.333
   2   3p3/2  1/2  -2   3      -1.64831538          990.270     0.333
   2   3p1/2  1/2   1   3      -1.69647967         5192.906    -0.333
   2   3p3/2  3/2  -2   3      -1.64832101         2969.933     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.035
                                      (S)            -0.035
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000023

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04225209     -2023733.440    -0.991
   3   1s1/2  1/2  -1   1    -392.04225229      2023733.454     0.991
                                                      0.014    -0.000

   3   2s1/2 -1/2  -1   7     -42.99788909      -180157.653    -0.998
   3   2s1/2  1/2  -1   3     -42.99777139       180158.306     0.998
                                                      0.653    -0.000

   3   2p3/2 -3/2  -2   9     -35.60191139       -30275.996    -0.998
   3   2p3/2 -1/2  -2   3     -35.60188060       -10093.518    -0.333
   3   2p1/2 -1/2   1   5     -36.12214133       -53011.946     0.332
   3   2p3/2  1/2  -2   3     -35.60184982        10090.516     0.333
   3   2p1/2  1/2   1   3     -36.12217146        53014.836    -0.332
   3   2p3/2  3/2  -2   2     -35.60181904        30276.106     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94317448       -25399.151    -1.000
   3   3s1/2  1/2  -1   3      -3.94286966        25398.936     1.000
                                                     -0.215     0.000

   3   3p3/2 -3/2  -2  14      -2.02504669        -3601.944    -1.000
   3   3p3/2 -1/2  -2   4      -2.02494714        -1205.575    -0.329
   3   3p1/2 -1/2   1   5      -2.08633374        -6321.732     0.329
   3   3p3/2  1/2  -2   3      -2.02484791         1195.773     0.338
   3   3p1/2  1/2   1   3      -2.08643329         6331.584    -0.337
   3   3p3/2  3/2  -2   3      -2.02474901         3601.893     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.449
                                      (S)             0.452
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000079

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21097298     -2312160.683    -0.990
   4   1s1/2  1/2  -1   2    -430.21097042      2312160.760     0.990
                                                      0.077    -0.000

   4   2s1/2 -1/2  -1   7     -48.05610986      -209108.390    -0.998
   4   2s1/2  1/2  -1   3     -48.05564731       209110.967     0.998
                                                      2.577    -0.000

   4   2p3/2 -3/2  -2   9     -40.11072129       -35186.456    -0.998
   4   2p3/2 -1/2  -2   3     -40.11060044       -11734.520    -0.332
   4   2p1/2 -1/2   1   5     -40.74407675       -61877.937     0.331
   4   2p3/2  1/2  -2   3     -40.11047964        11723.271     0.333
   4   2p1/2  1/2   1   3     -40.74419488        61888.744    -0.332
   4   2p3/2  3/2  -2   3     -40.11035888        35186.891     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.49534713       -29945.880    -1.000
   4   3s1/2  1/2  -1   3      -4.49426376        29944.735     1.000
                                                     -1.146     0.000

   4   3p3/2 -3/2  -2  14      -2.38804492        -4285.995    -1.000
   4   3p3/2 -1/2  -2   4      -2.38769102        -1445.486    -0.321
   4   3p1/2 -1/2   1   5      -2.46408637        -7547.788     0.321
   4   3p3/2  1/2  -2   3      -2.38734038         1412.420     0.345
   4   3p1/2  1/2   1   3      -2.46443866         7581.112    -0.345
   4   3p3/2  3/2  -2   3      -2.38699291         4285.736     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.501
                                      (S)             1.508
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000113

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39918760      -345273.535    -0.997
   5   1s1/2  1/2  -1   2    -109.39918990       345273.534     0.997
                                                     -0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.75934618       -23344.560    -1.000
   5   2s1/2  1/2  -1   2      -6.75934864        23344.560     1.000
                                                      0.001     0.000

   5   2p3/2 -3/2  -2  18      -3.97019944        -3545.662    -1.000
   5   2p3/2 -1/2  -2   4      -3.97020041        -1181.798    -0.333
   5   2p1/2 -1/2   1   5      -4.00254120        -6008.270     0.333
   5   2p3/2  1/2  -2   2      -3.97020138         1181.976     0.333
   5   2p1/2  1/2   1   2      -4.00254023         6008.092    -0.333
   5   2p3/2  3/2  -2   2      -3.97020235         3545.662     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    -355.63809478     -1761354.546    -0.992
   6   1s1/2  1/2  -1   2    -355.63809392      1761354.549     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981394      -154129.291    -0.999
   6   2s1/2  1/2  -1   2     -38.14983227       154129.186     0.999
                                                     -0.105     0.000

   6   2p3/2 -3/2  -2  10     -31.28254777       -25846.157    -0.998
   6   2p3/2 -1/2  -2   3     -31.28255246        -8615.142    -0.333
   6   2p1/2 -1/2   1   5     -31.70555154       -45067.763     0.332
   6   2p3/2  1/2  -2   2     -31.28255716         8615.623     0.333
   6   2p1/2  1/2   1   2     -31.70554694        45067.301    -0.332
   6   2p3/2  3/2  -2   2     -31.28256185        25846.139     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38372809       -21241.460    -1.000
   6   3s1/2  1/2  -1   3      -3.38378134        21241.482     1.000
                                                      0.022    -0.000

   6   3p3/2 -3/2  -2  14      -1.65071162        -2971.043    -1.000
   6   3p3/2 -1/2  -2   3      -1.65072894         -989.450    -0.334
   6   3p1/2 -1/2   1   5      -1.69893893        -5195.995     0.334
   6   3p3/2  1/2  -2   3      -1.65074628          991.250     0.332
   6   3p1/2  1/2   1   3      -1.69892155         5194.188    -0.332
   6   3p3/2  3/2  -2   3      -1.65076362         2971.049     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000026

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04542934     -2023733.479    -0.991
   7   1s1/2  1/2  -1   1    -392.04542949      2023733.477     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00108465      -180158.066    -0.998
   7   2s1/2  1/2  -1   2     -43.00111065       180157.925     0.998
                                                     -0.141     0.000

   7   2p3/2 -3/2  -2   9     -35.60511125       -30276.044    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511807       -10091.678    -0.333
   7   2p1/2 -1/2   1   5     -36.12541555       -53013.675     0.332
   7   2p3/2  1/2  -2   2     -35.60512488        10092.343     0.333
   7   2p1/2  1/2   1   2     -36.12540888        53013.035    -0.332
   7   2p3/2  3/2  -2   2     -35.60513170        30276.020     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94566624       -25402.730    -1.000
   7   3s1/2  1/2  -1   3      -3.94573311        25402.773     1.000
                                                      0.043    -0.000

   7   3p3/2 -3/2  -2  14      -2.02736701        -3602.812    -1.000
   7   3p3/2 -1/2  -2   3      -2.02738874        -1199.867    -0.334
   7   3p1/2 -1/2   1   5      -2.08891432        -6329.299     0.334
   7   3p3/2  1/2  -2   3      -2.02741048         1202.015     0.332
   7   3p1/2  1/2   1   3      -2.08889251         6327.140    -0.332
   7   3p3/2  3/2  -2   3      -2.02743225         3602.823     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.100
                                      (S)            -0.100
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000014

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21308204     -2312161.122    -0.990
   8   1s1/2  1/2  -1   2    -430.21308449      2312161.051     0.990
                                                     -0.071     0.000

   8   2s1/2 -1/2  -1   7     -48.05765090      -209111.087    -0.998
   8   2s1/2  1/2  -1   3     -48.05809624       209108.610     0.998
                                                     -2.477     0.000

   8   2p3/2 -3/2  -2   9     -40.11236857       -35186.924    -0.998
   8   2p3/2 -1/2  -2   3     -40.11248483       -11723.494    -0.333
   8   2p1/2 -1/2   1   5     -40.74619648       -61888.616     0.332
   8   2p3/2  1/2  -2   3     -40.11260114        11734.324     0.332
   8   2p1/2  1/2   1   3     -40.74608274        61878.210    -0.331
   8   2p3/2  3/2  -2   3     -40.11271748        35186.505     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49603190       -29946.782    -1.000
   8   3s1/2  1/2  -1   3      -4.49707937        29947.833     1.000
                                                      1.051    -0.000

   8   3p3/2 -3/2  -2  14      -2.38865973        -4286.275    -1.000
   8   3p3/2 -1/2  -2   4      -2.38899634        -1413.099    -0.345
   8   3p1/2 -1/2   1   5      -2.46609458        -7581.493     0.345
   8   3p3/2  1/2  -2   3      -2.38933592         1445.119     0.321
   8   3p1/2  1/2   1   3      -2.46575348         7549.235    -0.321
   8   3p3/2  3/2  -2   3      -2.38967856         4286.513     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.490
                                      (S)            -1.497
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000110


 *******************************************************************************
                                <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       -0.0318342048
                  INT       -0.0318342048     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000013471
                  INT       -0.0000013471     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000309
                  INT        0.0000000309     RAT   0.9999999995
 IT   2  charge   DNS       -0.0392970611
                  INT       -0.0392970611     RAT   1.0000000000
 IT   2  spin     DNS        0.0000263438
                  INT        0.0000263438     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000039936
                  INT       -0.0000039936     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932478
                  INT       -0.0197932478     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001731777
                  INT       -0.0001731777     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000076389
                  INT        0.0000076389     RAT   1.0000000000
 IT   4  charge   DNS        0.0014214402
                  INT        0.0014214402     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004214460
                  INT       -0.0004214460     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000057793
                  INT        0.0000057793     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320006779
                  INT       -0.0320006779     RAT   1.0000000000
 IT   5  spin     DNS        0.0000006326
                  INT        0.0000006326     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001179
                  INT       -0.0000001179     RAT   0.9999999993
 IT   6  charge   DNS       -0.0420114556
                  INT       -0.0420114556     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000176023
                  INT       -0.0000176023     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000041342
                  INT        0.0000041342     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251659803
                  INT       -0.0251659803     RAT   1.0000000000
 IT   7  spin     DNS        0.0001094385
                  INT        0.0001094385     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000032210
                  INT       -0.0000032210     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039389265
                  INT       -0.0039389265     RAT   1.0000000000
 IT   8  spin     DNS        0.0004627929
                  INT        0.0004627929     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000075580
                  INT       -0.0000075580     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999854040
 <SCF>:     TOTDOSEF    33.7346079053  TOTDOSEFX   33.7346079053

 <CHRDNS>:  TOTNOS       8.9999854040  DQ          -0.0000145960
 <CHRDNS>:  TOTDOS      33.7346079053  TOTDOSX     33.7346079053


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001460 els.
 E_F CORRECTION      0.00000043
 NEW FERMI ENERGY    0.69784177


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0001  -0.0000   0.00000  0.00000    -0.11 s     -0.00
  p    1.7508   1.5391    0.0003  -0.0000   0.00003 -0.00000    -0.00 ns    -0.00
  d    1.8096   0.3404    0.0011   0.0001  -0.00010 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0003   0.0001  -0.00002  0.00000   -0.00
 sum   4.1416   2.9884    0.0016   0.0001  -0.00010 -0.00000    -0.12 v+c   -0.12
 E_band         1.28202575 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0002   0.0000   0.00000 -0.00000     0.00 s     -0.03
  p    2.7370   0.6866   -0.0005   0.0001   0.00002 -0.00000    -0.00 ns     0.00
  d   15.2118   2.5969   -0.0285   0.0001   0.00137 -0.00002    -0.01 cor   -0.03
  f    0.4132   0.0671    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  18.5900   3.9108   -0.0289   0.0002   0.00137 -0.00003    -0.01 v+c   -0.04
 E_band         2.19092811 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0001   0.00000  0.00000    -0.34 s      0.45
  p    2.5969   0.7500   -0.0002  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6442   3.5881   -0.0292  -0.0040   0.00053  0.00007     0.03 cor    0.45
  f    0.3968   0.0639    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  21.8622   5.0040   -0.0292  -0.0040   0.00053  0.00007    -0.31 v+c    0.14
 E_band         2.83923669 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0002   0.00000  0.00000    -0.95 s      1.51
  p    2.5596   0.7869    0.0001  -0.0002   0.00002 -0.00000     0.00 ns    -0.01
  d   19.9872   4.6037    0.0236  -0.0143  -0.00534  0.00015     0.12 cor    1.50
  f    0.3813   0.0610    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  23.1543   6.0846    0.0239  -0.0146  -0.00535  0.00015    -0.83 v+c    0.67
 E_band         3.48415213 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0001  -0.00000 -0.00000     0.17 s     -0.00
  p    1.7381   1.5400    0.0005   0.0001  -0.00003  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0007  -0.0001   0.00015  0.00000     0.00 cor   -0.00
  f    0.3841   0.0609   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum   4.2169   2.9948   -0.0002  -0.0001   0.00015  0.00000     0.18 v+c    0.18
 E_band         1.27901313 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0003   0.0000  -0.00000 -0.00000     0.12 s     -0.08
  p    2.6451   0.6959    0.0017  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   14.5036   2.5954    0.0296   0.0005  -0.00120  0.00002     0.00 cor   -0.08
  f    0.4141   0.0674   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum  17.7982   3.9171    0.0314   0.0004  -0.00119  0.00002     0.13 v+c    0.05
 E_band         2.18370060 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0002   0.0000  -0.00000 -0.00000     0.16 s     -0.10
  p    2.5155   0.7582    0.0016  -0.0000  -0.00003  0.00000     0.00 ns     0.00
  d   18.4386   3.5874    0.0350   0.0017  -0.00120 -0.00002    -0.01 cor   -0.10
  f    0.3975   0.0643   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum  21.5847   5.0098    0.0366   0.0016  -0.00120 -0.00002     0.15 v+c    0.05
 E_band         2.83085969 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0002   0.0002  -0.00000 -0.00000     1.01 s     -1.50
  p    2.4850   0.7937    0.0012   0.0002  -0.00003  0.00000    -0.00 ns     0.01
  d   20.5775   4.6051   -0.0103   0.0146   0.00530 -0.00015    -0.12 cor   -1.49
  f    0.3819   0.0614   -0.0001  -0.0000   0.00003 -0.00000    0.00
 sum  23.6803   6.0905   -0.0091   0.0149   0.00530 -0.00015     0.89 v+c   -0.60
 E_band         3.47787582 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7346   9.0000            -0.0004            0.00001
 E_band         4.89183400 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988385427543884     
 <SCF>:   QEL    21.910823546901586     
 <SCF>:   QEL    23.004048125059615     
 <SCF>:   QEL    24.084573618544557     
 <SCF>:   QEL    12.994826080306048     
 <SCF>:   QEL    21.917053686653698     
 <SCF>:   QEL    23.009831582044171     
 <SCF>:   QEL    24.090485088771945     

          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  12.98839  -0.01161   0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00405   0.00405  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08457   0.08457   0.00000    1  -0.00114   0.00080
       5   721  13  12.99483  -0.00517   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818133

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750632
 *******************************************************************************

     rms-error for type  1:  V =  8.8943D-05     B =  2.9712D-05
     rms-error for type  2:  V =  5.5853D-05     B =  7.5393D-05
     rms-error for type  3:  V =  6.7702D-05     B =  1.3994D-04
     rms-error for type  4:  V =  1.6746D-04     B =  8.8069D-05
     rms-error for type  5:  V =  6.9911D-05     B =  2.2603D-05
     rms-error for type  6:  V =  3.4860D-05     B =  9.3400D-05
     rms-error for type  7:  V =  4.6277D-05     B =  1.3887D-04
     rms-error for type  8:  V =  6.3213D-05     B =  9.7193D-05
     iter.  47     average:  V =  1.6746D-04     B =  1.3994D-04

     execution time for last iteration        11.099 sec


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


 *******************************************************************************
  47 ERR 0.167E-03 0.140E-03 EF  0.69784  0.00000 D  33.735 M  -0.0004   0.0000
     ETOT      -3090.29818133    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  =  -1.648

          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    -109.395940     2     2    core     -
          Al     1  13   2  s  1/2      -6.756931     2     4    core     -
          Al     1  13   2  p  1/2      -4.000097
          Al     1  13   2  p  3/2      -3.967761     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634848     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146275     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702034
          Ti     2  22   2  p  3/2     -31.279038     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381080     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696483
          Ti     2  22   3  p  3/2      -1.648313     6    18    core     -

          V      3  23   1  s  1/2    -392.042264     2     2    core     -
          V      3  23   2  s  1/2     -42.997836     2     4    core     -
          V      3  23   2  p  1/2     -36.122163
          V      3  23   2  p  3/2     -35.601872     6    10    core     -
          V      3  23   3  s  1/2      -3.943022     2    12    core     -
          V      3  23   3  p  1/2      -2.086383
          V      3  23   3  p  3/2      -2.024898     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210996     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055892     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744151
          Cr     4  24   2  p  3/2     -40.110555     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494806     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464259
          Cr     4  24   3  p  3/2      -2.387519     6    18    core     -

          Al     5  13   1  s  1/2    -109.399195     2     2    core     -
          Al     5  13   2  s  1/2      -6.759347     2     4    core     -
          Al     5  13   2  p  1/2      -4.002541
          Al     5  13   2  p  3/2      -3.970201     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638111     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149832     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705559
          Ti     6  22   2  p  3/2     -31.282565     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383755     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698931
          Ti     6  22   3  p  3/2      -1.650738     6    18    core     -

          V      7  23   1  s  1/2    -392.045441     2     2    core     -
          V      7  23   2  s  1/2     -43.001104     2     4    core     -
          V      7  23   2  p  1/2     -36.125419
          V      7  23   2  p  3/2     -35.605128     6    10    core     -
          V      7  23   3  s  1/2      -3.945699     2    12    core     -
          V      7  23   3  p  1/2      -2.088903
          V      7  23   3  p  3/2      -2.027399     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213108     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057887     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746155
          Cr     8  24   2  p  3/2     -40.112558     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496555     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465921
          Cr     8  24   3  p  3/2      -2.389169     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    -109.39594062      -345273.051    -0.997
   1   1s1/2  1/2  -1   2    -109.39594013       345273.050     0.997
                                                     -0.001     0.000

   1   2s1/2 -1/2  -1  12      -6.75693145       -23342.787    -1.000
   1   2s1/2  1/2  -1   2      -6.75693106        23342.786     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96776129        -3545.238    -1.000
   1   2p3/2 -1/2  -2   3      -3.96776117        -1181.757    -0.333
   1   2p1/2 -1/2   1   6      -4.00009671        -6007.459     0.333
   1   2p3/2  1/2  -2   2      -3.96776105         1181.735     0.333
   1   2p1/2  1/2   1   2      -4.00009683         6007.482    -0.333
   1   2p3/2  3/2  -2   2      -3.96776093         3545.238     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    -355.63484826     -1761354.797    -0.992
   2   1s1/2  1/2  -1   1    -355.63484844      1761354.796     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14627314      -154129.415    -0.999
   2   2s1/2  1/2  -1   2     -38.14627697       154129.395     0.999
                                                     -0.021     0.000

   2   2p3/2 -3/2  -2  10     -31.27903686       -25846.231    -0.998
   2   2p3/2 -1/2  -2   3     -31.27903790        -8615.357    -0.333
   2   2p1/2 -1/2   1   5     -31.70203497       -45067.728     0.332
   2   2p3/2  1/2  -2   6     -31.27903893         8615.463     0.333
   2   2p1/2  1/2   1   2     -31.70203395        45067.625    -0.332
   2   2p3/2  3/2  -2   2     -31.27903997        25846.227     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38107349       -21236.636    -1.000
   2   3s1/2  1/2  -1   3      -3.38108636        21236.630     1.000
                                                     -0.006     0.000

   2   3p3/2 -3/2  -2  14      -1.64830625        -2969.938    -1.000
   2   3p3/2 -1/2  -2   3      -1.64831070         -989.748    -0.333
   2   3p1/2 -1/2   1   5      -1.69648511        -5193.431     0.333
   2   3p3/2  1/2  -2   3      -1.64831516          990.210     0.333
   2   3p1/2  1/2   1   3      -1.69648066         5192.971    -0.333
   2   3p3/2  3/2  -2   3      -1.64831961         2969.935     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000020

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04226374     -2023733.448    -0.991
   3   1s1/2  1/2  -1   1    -392.04226392      2023733.461     0.991
                                                      0.013    -0.000

   3   2s1/2 -1/2  -1   7     -42.99789346      -180157.678    -0.998
   3   2s1/2  1/2  -1   3     -42.99777950       180158.310     0.998
                                                      0.632    -0.000

   3   2p3/2 -3/2  -2   9     -35.60191683       -30276.001    -0.998
   3   2p3/2 -1/2  -2   3     -35.60188702       -10093.472    -0.333
   3   2p1/2 -1/2   1   5     -36.12214877       -53011.997     0.332
   3   2p3/2  1/2  -2   3     -35.60185722        10090.565     0.333
   3   2p1/2  1/2   1   3     -36.12217794        53014.795    -0.332
   3   2p3/2  3/2  -2   2     -35.60182741        30276.108     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94316938       -25399.153    -1.000
   3   3s1/2  1/2  -1   3      -3.94287423        25398.945     1.000
                                                     -0.208     0.000

   3   3p3/2 -3/2  -2  14      -2.02504164        -3601.945    -1.000
   3   3p3/2 -1/2  -2   4      -2.02494526        -1205.418    -0.329
   3   3p1/2 -1/2   1   5      -2.08633499        -6321.892     0.329
   3   3p3/2  1/2  -2   3      -2.02484918         1195.927     0.337
   3   3p1/2  1/2   1   3      -2.08643138         6331.432    -0.337
   3   3p3/2  3/2  -2   3      -2.02475340         3601.895     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.435
                                      (S)             0.438
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000076

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21099775     -2312160.696    -0.990
   4   1s1/2  1/2  -1   2    -430.21099522      2312160.771     0.990
                                                      0.075    -0.000

   4   2s1/2 -1/2  -1   7     -48.05612087      -209108.439    -0.998
   4   2s1/2  1/2  -1   3     -48.05566404       209110.983     0.998
                                                      2.545    -0.000

   4   2p3/2 -3/2  -2   9     -40.11073443       -35186.465    -0.998
   4   2p3/2 -1/2  -2   3     -40.11061508       -11734.453    -0.332
   4   2p1/2 -1/2   1   5     -40.74409298       -61878.015     0.331
   4   2p3/2  1/2  -2   3     -40.11049576        11723.343     0.333
   4   2p1/2  1/2   1   3     -40.74420966        61888.689    -0.332
   4   2p3/2  3/2  -2   3     -40.11037650        35186.894     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49534089       -29945.882    -1.000
   4   3s1/2  1/2  -1   3      -4.49427039        29944.757     1.000
                                                     -1.125     0.000

   4   3p3/2 -3/2  -2  14      -2.38803891        -4285.995    -1.000
   4   3p3/2 -1/2  -2   4      -2.38768918        -1445.286    -0.321
   4   3p1/2 -1/2   1   5      -2.46408854        -7547.995     0.321
   4   3p3/2  1/2  -2   3      -2.38734264         1412.607     0.345
   4   3p1/2  1/2   1   3      -2.46443670         7580.928    -0.345
   4   3p3/2  3/2  -2   3      -2.38699920         4285.741     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.488
                                      (S)             1.495
  *********************************************************


          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    -109.39919431      -345273.545    -0.997
   5   1s1/2  1/2  -1   2    -109.39919645       345273.544     0.997
                                                     -0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.75934591       -23344.560    -1.000
   5   2s1/2  1/2  -1   2      -6.75934819        23344.561     1.000
                                                      0.001     0.000

   5   2p3/2 -3/2  -2  18      -3.97019935        -3545.662    -1.000
   5   2p3/2 -1/2  -2   4      -3.97020025        -1181.805    -0.333
   5   2p1/2 -1/2   1   5      -4.00254097        -6008.264     0.333
   5   2p3/2  1/2  -2   2      -3.97020114         1181.970     0.333
   5   2p1/2  1/2   1   2      -4.00254008         6008.100    -0.333
   5   2p3/2  3/2  -2   2      -3.97020204         3545.662     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    -355.63811158     -1761354.557    -0.992
   6   1s1/2  1/2  -1   1    -355.63811078      1761354.560     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.14982353      -154129.305    -0.999
   6   2s1/2  1/2  -1   2     -38.14984021       154129.209     0.999
                                                     -0.096     0.000

   6   2p3/2 -3/2  -2  10     -31.28255811       -25846.160    -0.998
   6   2p3/2 -1/2  -2   3     -31.28256238        -8615.166    -0.333
   6   2p1/2 -1/2   1   5     -31.70556111       -45067.749     0.332
   6   2p3/2  1/2  -2   2     -31.28256665         8615.602     0.333
   6   2p1/2  1/2   1   2     -31.70555693        45067.329    -0.332
   6   2p3/2  3/2  -2   2     -31.28257092        25846.144     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38373107       -21241.469    -1.000
   6   3s1/2  1/2  -1   3      -3.38377943        21241.490     1.000
                                                      0.021    -0.000

   6   3p3/2 -3/2  -2  14      -1.65071438        -2971.045    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073009         -989.534    -0.334
   6   3p1/2 -1/2   1   5      -1.69893850        -5195.915     0.334
   6   3p3/2  1/2  -2   3      -1.65074582          991.167     0.332
   6   3p1/2  1/2   1   3      -1.69892273         5194.275    -0.332
   6   3p3/2  3/2  -2   3      -1.65076155         2971.051     1.000
                                                      0.000    -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: -0.00000023

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04544138     -2023733.487    -0.991
   7   1s1/2  1/2  -1   1    -392.04544152      2023733.485     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00108901      -180158.092    -0.998
   7   2s1/2  1/2  -1   2     -43.00111871       180157.930     0.998
                                                     -0.162     0.000

   7   2p3/2 -3/2  -2   9     -35.60511672       -30276.049    -0.998
   7   2p3/2 -1/2  -2   3     -35.60512450       -10091.632    -0.333
   7   2p1/2 -1/2   1   5     -36.12542300       -53013.726     0.332
   7   2p3/2  1/2  -2   3     -35.60513228        10092.391     0.333
   7   2p1/2  1/2   1   2     -36.12541538        53012.995    -0.332
   7   2p3/2  3/2  -2   2     -35.60514007        30276.021     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94566119       -25402.731    -1.000
   7   3s1/2  1/2  -1   3      -3.94573765        25402.781     1.000
                                                      0.050    -0.000

   7   3p3/2 -3/2  -2  14      -2.02736204        -3602.812    -1.000
   7   3p3/2 -1/2  -2   3      -2.02738689        -1199.713    -0.334
   7   3p1/2 -1/2   1   5      -2.08891562        -6329.455     0.334
   7   3p3/2  1/2  -2   3      -2.02741175         1202.170     0.332
   7   3p1/2  1/2   1   3      -2.08889067         6326.986    -0.332
   7   3p3/2  3/2  -2   3      -2.02743664         3602.825     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: -0.00000016

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21310701     -2312161.135    -0.990
   8   1s1/2  1/2  -1   2    -430.21310946      2312161.064     0.990
                                                     -0.071     0.000

   8   2s1/2 -1/2  -1   7     -48.05766457      -209111.120    -0.998
   8   2s1/2  1/2  -1   3     -48.05810945       209108.645     0.998
                                                     -2.475     0.000

   8   2p3/2 -3/2  -2   9     -40.11238377       -35186.930    -0.998
   8   2p3/2 -1/2  -2   3     -40.11249991       -11723.502    -0.333
   8   2p1/2 -1/2   1   5     -40.74621157       -61888.622     0.332
   8   2p3/2  1/2  -2   3     -40.11261610        11734.321     0.332
   8   2p1/2  1/2   1   3     -40.74609796        61878.228    -0.331
   8   2p3/2  3/2  -2   3     -40.11273232        35186.512     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49603221       -29946.791    -1.000
   8   3s1/2  1/2  -1   3      -4.49707809        29947.847     1.000
                                                      1.057    -0.000

   8   3p3/2 -3/2  -2  14      -2.38866010        -4286.276    -1.000
   8   3p3/2 -1/2  -2   4      -2.38899613        -1413.126    -0.345
   8   3p1/2 -1/2   1   5      -2.46609381        -7581.470     0.345
   8   3p3/2  1/2  -2   3      -2.38933512         1445.091     0.321
   8   3p1/2  1/2   1   3      -2.46575329         7549.267    -0.321
   8   3p3/2  3/2  -2   3      -2.38967716         4286.515     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.483
                                      (S)            -1.490
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000109


 *******************************************************************************
                                <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       -0.0318342308
                  INT       -0.0318342308     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000014404
                  INT       -0.0000014404     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000363
                  INT        0.0000000363     RAT   0.9999999983
 IT   2  charge   DNS       -0.0392971077
                  INT       -0.0392971077     RAT   1.0000000000
 IT   2  spin     DNS        0.0000253338
                  INT        0.0000253338     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000040047
                  INT       -0.0000040047     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932283
                  INT       -0.0197932283     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001710493
                  INT       -0.0001710493     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000074266
                  INT        0.0000074266     RAT   1.0000000000
 IT   4  charge   DNS        0.0014216551
                  INT        0.0014216551     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004189926
                  INT       -0.0004189926     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000056628
                  INT        0.0000056628     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007023
                  INT       -0.0320007023     RAT   1.0000000000
 IT   5  spin     DNS        0.0000005409
                  INT        0.0000005409     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000001127
                  INT       -0.0000001127     RAT   1.0000000003
 IT   6  charge   DNS       -0.0420114868
                  INT       -0.0420114868     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000185357
                  INT       -0.0000185357     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000040900
                  INT        0.0000040900     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251660354
                  INT       -0.0251660354     RAT   1.0000000000
 IT   7  spin     DNS        0.0001101666
                  INT        0.0001101666     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000033906
                  INT       -0.0000033906     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039392397
                  INT       -0.0039392397     RAT   1.0000000000
 IT   8  spin     DNS        0.0004594739
                  INT        0.0004594739     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000076009
                  INT       -0.0000076009     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999888533
 <SCF>:     TOTDOSEF    33.7345583862  TOTDOSEFX   33.7345583862

 <CHRDNS>:  TOTNOS       8.9999888533  DQ          -0.0000111467
 <CHRDNS>:  TOTDOS      33.7345583862  TOTDOSX     33.7345583862


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001115 els.
 E_F CORRECTION      0.00000033
 NEW FERMI ENERGY    0.69784210


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0001  -0.0000   0.00000  0.00000    -0.12 s     -0.00
  p    1.7508   1.5391    0.0003  -0.0000   0.00003 -0.00000    -0.00 ns    -0.00
  d    1.8096   0.3404    0.0010   0.0001  -0.00010 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0003   0.0001  -0.00002  0.00000   -0.00
 sum   4.1416   2.9884    0.0015   0.0001  -0.00010 -0.00000    -0.12 v+c   -0.12
 E_band         1.28202711 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0002   0.0000   0.00000  0.00000    -0.00 s     -0.03
  p    2.7370   0.6866   -0.0006   0.0001   0.00002 -0.00000    -0.00 ns     0.00
  d   15.2118   2.5969   -0.0285   0.0000   0.00136 -0.00002    -0.01 cor   -0.03
  f    0.4132   0.0671    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  18.5900   3.9108   -0.0290   0.0001   0.00136 -0.00003    -0.01 v+c   -0.04
 E_band         2.19092786 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0001   0.00000  0.00000    -0.34 s      0.44
  p    2.5969   0.7500   -0.0002  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6442   3.5881   -0.0293  -0.0039   0.00055  0.00007     0.03 cor    0.44
  f    0.3968   0.0639    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  21.8622   5.0040   -0.0293  -0.0039   0.00055  0.00007    -0.30 v+c    0.13
 E_band         2.83923690 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0002   0.00000  0.00000    -0.95 s      1.49
  p    2.5596   0.7869    0.0001  -0.0002   0.00002 -0.00000     0.00 ns    -0.01
  d   19.9871   4.6037    0.0233  -0.0142  -0.00528  0.00015     0.12 cor    1.49
  f    0.3813   0.0610    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  23.1542   6.0846    0.0235  -0.0145  -0.00528  0.00015    -0.83 v+c    0.66
 E_band         3.48415926 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0001  -0.00000 -0.00000     0.17 s     -0.00
  p    1.7381   1.5400    0.0005   0.0001  -0.00003  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0007  -0.0001   0.00015  0.00000     0.00 cor   -0.00
  f    0.3841   0.0609   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum   4.2169   2.9948   -0.0002  -0.0001   0.00014  0.00000     0.17 v+c    0.17
 E_band         1.27901458 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0003   0.0000  -0.00000 -0.00000     0.11 s     -0.07
  p    2.6450   0.6959    0.0016  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   14.5036   2.5954    0.0292   0.0004  -0.00119  0.00002     0.00 cor   -0.07
  f    0.4141   0.0674   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum  17.7982   3.9171    0.0309   0.0004  -0.00119  0.00002     0.12 v+c    0.05
 E_band         2.18370103 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0002   0.0000  -0.00000 -0.00000     0.17 s     -0.11
  p    2.5155   0.7582    0.0015  -0.0000  -0.00003  0.00000     0.00 ns     0.00
  d   18.4386   3.5874    0.0346   0.0018  -0.00116 -0.00002    -0.01 cor   -0.11
  f    0.3975   0.0643   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum  21.5846   5.0098    0.0362   0.0017  -0.00117 -0.00002     0.16 v+c    0.04
 E_band         2.83086028 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0002   0.0002  -0.00000 -0.00000     1.00 s     -1.49
  p    2.4850   0.7937    0.0011   0.0002  -0.00003  0.00000    -0.00 ns     0.01
  d   20.5775   4.6051   -0.0103   0.0145   0.00529 -0.00015    -0.12 cor   -1.48
  f    0.3819   0.0614   -0.0001  -0.0000   0.00003 -0.00000    0.00
 sum  23.6803   6.0905   -0.0092   0.0148   0.00529 -0.00015     0.88 v+c   -0.60
 E_band         3.47787237 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7346   9.0000            -0.0004            0.00001
 E_band         4.89183592 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988387624716443     
 <SCF>:   QEL    21.910820633793151     
 <SCF>:   QEL    23.004046124071923     
 <SCF>:   QEL    24.084583903466317     
 <SCF>:   QEL    12.994828732917771     
 <SCF>:   QEL    21.917052301868054     
 <SCF>:   QEL    23.009830742634509     
 <SCF>:   QEL    24.090476780359268     

          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  12.98839  -0.01161   0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00405   0.00405  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08458   0.08458  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99483  -0.00517  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09048   0.09048   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818133

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750632
 *******************************************************************************

     rms-error for type  1:  V =  8.3456D-05     B =  2.5016D-05
     rms-error for type  2:  V =  3.9596D-05     B =  6.9245D-05
     rms-error for type  3:  V =  2.7571D-05     B =  1.2793D-04
     rms-error for type  4:  V =  5.8428D-05     B =  9.2462D-05
     rms-error for type  5:  V =  1.0982D-04     B =  1.8230D-05
     rms-error for type  6:  V =  2.9316D-05     B =  8.3871D-05
     rms-error for type  7:  V =  5.2293D-05     B =  1.2459D-04
     rms-error for type  8:  V =  1.2551D-04     B =  8.3773D-05
     iter.  48     average:  V =  1.2551D-04     B =  1.2793D-04

     execution time for last iteration        11.107 sec


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


 *******************************************************************************
  48 ERR 0.126E-03 0.128E-03 EF  0.69784  0.00000 D  33.735 M  -0.0004   0.0000
     ETOT      -3090.29818133    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  =  -1.648

          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    -109.395941     2     2    core     -
          Al     1  13   2  s  1/2      -6.756931     2     4    core     -
          Al     1  13   2  p  1/2      -4.000096
          Al     1  13   2  p  3/2      -3.967760     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634848     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146275     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702034
          Ti     2  22   2  p  3/2     -31.279038     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381079     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696482
          Ti     2  22   3  p  3/2      -1.648312     6    18    core     -

          V      3  23   1  s  1/2    -392.042264     2     2    core     -
          V      3  23   2  s  1/2     -42.997837     2     4    core     -
          V      3  23   2  p  1/2     -36.122163
          V      3  23   2  p  3/2     -35.601872     6    10    core     -
          V      3  23   3  s  1/2      -3.943021     2    12    core     -
          V      3  23   3  p  1/2      -2.086383
          V      3  23   3  p  3/2      -2.024897     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210998     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055893     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744152
          Cr     4  24   2  p  3/2     -40.110556     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494805     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464259
          Cr     4  24   3  p  3/2      -2.387519     6    18    core     -

          Al     5  13   1  s  1/2    -109.399196     2     2    core     -
          Al     5  13   2  s  1/2      -6.759346     2     4    core     -
          Al     5  13   2  p  1/2      -4.002540
          Al     5  13   2  p  3/2      -3.970200     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638111     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149832     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705559
          Ti     6  22   2  p  3/2     -31.282564     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383755     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698930
          Ti     6  22   3  p  3/2      -1.650738     6    18    core     -

          V      7  23   1  s  1/2    -392.045442     2     2    core     -
          V      7  23   2  s  1/2     -43.001104     2     4    core     -
          V      7  23   2  p  1/2     -36.125419
          V      7  23   2  p  3/2     -35.605129     6    10    core     -
          V      7  23   3  s  1/2      -3.945699     2    12    core     -
          V      7  23   3  p  1/2      -2.088903
          V      7  23   3  p  3/2      -2.027399     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213110     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057888     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746156
          Cr     8  24   2  p  3/2     -40.112559     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496555     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465920
          Cr     8  24   3  p  3/2      -2.389168     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    -109.39594088      -345273.053    -0.997
   1   1s1/2  1/2  -1   2    -109.39594035       345273.052     0.997
                                                     -0.001     0.000

   1   2s1/2 -1/2  -1  12      -6.75693075       -23342.787    -1.000
   1   2s1/2  1/2  -1   2      -6.75693032        23342.786     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96776062        -3545.238    -1.000
   1   2p3/2 -1/2  -2   3      -3.96776048        -1181.759    -0.333
   1   2p1/2 -1/2   1   6      -4.00009600        -6007.458     0.333
   1   2p3/2  1/2  -2   6      -3.96776034         1181.733     0.333
   1   2p1/2  1/2   1   2      -4.00009614         6007.483    -0.333
   1   2p3/2  3/2  -2   2      -3.96776020         3545.238     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    -355.63484832     -1761354.798    -0.992
   2   1s1/2  1/2  -1   1    -355.63484850      1761354.796     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14627307      -154129.415    -0.999
   2   2s1/2  1/2  -1   2     -38.14627655       154129.396     0.999
                                                     -0.019     0.000

   2   2p3/2 -3/2  -2  10     -31.27903679       -25846.231    -0.998
   2   2p3/2 -1/2  -2   3     -31.27903773        -8615.361    -0.333
   2   2p1/2 -1/2   1   5     -31.70203472       -45067.724     0.332
   2   2p3/2  1/2  -2   6     -31.27903868         8615.458     0.333
   2   2p1/2  1/2   1   2     -31.70203379        45067.630    -0.332
   2   2p3/2  3/2  -2   2     -31.27903963        25846.228     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38107354       -21236.635    -1.000
   2   3s1/2  1/2  -1   3      -3.38108536        21236.629     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.64830632        -2969.937    -1.000
   2   3p3/2 -1/2  -2   3      -1.64831043         -989.766    -0.333
   2   3p1/2 -1/2   1   5      -1.69648449        -5193.413     0.333
   2   3p3/2  1/2  -2   3      -1.64831454          990.192     0.333
   2   3p1/2  1/2   1   3      -1.69648039         5192.989    -0.333
   2   3p3/2  3/2  -2   3      -1.64831865         2969.935     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.027
                                      (S)            -0.027
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000020

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04226410     -2023733.449    -0.991
   3   1s1/2  1/2  -1   1    -392.04226428      2023733.462     0.991
                                                      0.013    -0.000

   3   2s1/2 -1/2  -1   7     -42.99789294      -180157.682    -0.998
   3   2s1/2  1/2  -1   3     -42.99778019       180158.308     0.998
                                                      0.626    -0.000

   3   2p3/2 -3/2  -2   9     -35.60191648       -30276.001    -0.998
   3   2p3/2 -1/2  -2   3     -35.60188698       -10093.456    -0.333
   3   2p1/2 -1/2   1   5     -36.12214904       -53012.012     0.332
   3   2p3/2  1/2  -2   3     -35.60185749        10090.580     0.333
   3   2p1/2  1/2   1   3     -36.12217791        53014.780    -0.332
   3   2p3/2  3/2  -2   2     -35.60182800        30276.107     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94316745       -25399.152    -1.000
   3   3s1/2  1/2  -1   3      -3.94287542        25398.946     1.000
                                                     -0.206     0.000

   3   3p3/2 -3/2  -2  14      -2.02503977        -3601.944    -1.000
   3   3p3/2 -1/2  -2   4      -2.02494441        -1205.367    -0.329
   3   3p1/2 -1/2   1   5      -2.08633514        -6321.943     0.329
   3   3p3/2  1/2  -2   3      -2.02484934         1195.976     0.337
   3   3p1/2  1/2   1   3      -2.08643051         6331.382    -0.337
   3   3p3/2  3/2  -2   3      -2.02475457         3601.895     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.431
                                      (S)             0.433
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000075

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21099916     -2312160.696    -0.990
   4   1s1/2  1/2  -1   2    -430.21099664      2312160.771     0.990
                                                      0.075    -0.000

   4   2s1/2 -1/2  -1   7     -48.05612065      -209108.447    -0.998
   4   2s1/2  1/2  -1   3     -48.05566578       209110.981     0.998
                                                      2.534    -0.000

   4   2p3/2 -3/2  -2   9     -40.11073453       -35186.466    -0.998
   4   2p3/2 -1/2  -2   3     -40.11061569       -11734.429    -0.332
   4   2p1/2 -1/2   1   5     -40.74409411       -61878.039     0.331
   4   2p3/2  1/2  -2   3     -40.11049689        11723.367     0.333
   4   2p1/2  1/2   1   3     -40.74421028        61888.667    -0.332
   4   2p3/2  3/2  -2   3     -40.11037813        35186.894     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49533824       -29945.879    -1.000
   4   3s1/2  1/2  -1   3      -4.49427222        29944.760     1.000
                                                     -1.119     0.000

   4   3p3/2 -3/2  -2  14      -2.38803638        -4285.994    -1.000
   4   3p3/2 -1/2  -2   4      -2.38768811        -1445.216    -0.321
   4   3p1/2 -1/2   1   5      -2.46408885        -7548.066     0.321
   4   3p3/2  1/2  -2   3      -2.38734300         1412.672     0.345
   4   3p1/2  1/2   1   3      -2.46443557         7580.863    -0.345
   4   3p3/2  3/2  -2   3      -2.38700097         4285.741     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.483
                                      (S)             1.490
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000111

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39919452      -345273.546    -0.997
   5   1s1/2  1/2  -1   2    -109.39919662       345273.545     0.997
                                                     -0.001     0.000

   5   2s1/2 -1/2  -1  12      -6.75934517       -23344.560    -1.000
   5   2s1/2  1/2  -1   2      -6.75934740        23344.560     1.000
                                                      0.001     0.000

   5   2p3/2 -3/2  -2  18      -3.97019864        -3545.662    -1.000
   5   2p3/2 -1/2  -2   4      -3.97019951        -1181.807    -0.333
   5   2p1/2 -1/2   1   5      -4.00254022        -6008.262     0.333
   5   2p3/2  1/2  -2   2      -3.97020039         1181.968     0.333
   5   2p1/2  1/2   1   2      -4.00253934         6008.102    -0.333
   5   2p3/2  3/2  -2   2      -3.97020126         3545.662     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    -355.63811180     -1761354.557    -0.992
   6   1s1/2  1/2  -1   1    -355.63811101      1761354.560     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.14982360      -154129.305    -0.999
   6   2s1/2  1/2  -1   2     -38.14983979       154129.211     0.999
                                                     -0.093     0.000

   6   2p3/2 -3/2  -2  10     -31.28255816       -25846.160    -0.998
   6   2p3/2 -1/2  -2   3     -31.28256231        -8615.172    -0.333
   6   2p1/2 -1/2   1   5     -31.70556091       -45067.743     0.332
   6   2p3/2  1/2  -2   2     -31.28256645         8615.596     0.333
   6   2p1/2  1/2   1   2     -31.70555686        45067.335    -0.332
   6   2p3/2  3/2  -2   2     -31.28257060        25846.144     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38373133       -21241.469    -1.000
   6   3s1/2  1/2  -1   3      -3.38377825        21241.489     1.000
                                                      0.020    -0.000

   6   3p3/2 -3/2  -2  14      -1.65071466        -2971.044    -1.000
   6   3p3/2 -1/2  -2   3      -1.65072990         -989.558    -0.334
   6   3p1/2 -1/2   1   5      -1.69893782        -5195.890     0.334
   6   3p3/2  1/2  -2   3      -1.65074515          991.142     0.332
   6   3p1/2  1/2   1   3      -1.69892253         5194.300    -0.332
   6   3p3/2  3/2  -2   3      -1.65076041         2971.051     1.000
                                                      0.000    -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: -0.00000022

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04544185     -2023733.488    -0.991
   7   1s1/2  1/2  -1   1    -392.04544198      2023733.486     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.00108853      -180158.097    -0.998
   7   2s1/2  1/2  -1   2     -43.00111937       180157.928     0.998
                                                     -0.168     0.000

   7   2p3/2 -3/2  -2   9     -35.60511641       -30276.049    -0.998
   7   2p3/2 -1/2  -2   3     -35.60512449       -10091.618    -0.333
   7   2p1/2 -1/2   1   5     -36.12542329       -53013.740     0.332
   7   2p3/2  1/2  -2   3     -35.60513257        10092.406     0.333
   7   2p1/2  1/2   1   2     -36.12541538        53012.981    -0.332
   7   2p3/2  3/2  -2   2     -35.60514065        30276.021     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94565931       -25402.730    -1.000
   7   3s1/2  1/2  -1   3      -3.94573872        25402.782     1.000
                                                      0.052    -0.000

   7   3p3/2 -3/2  -2  14      -2.02736021        -3602.812    -1.000
   7   3p3/2 -1/2  -2   3      -2.02738602        -1199.666    -0.334
   7   3p1/2 -1/2   1   5      -2.08891572        -6329.502     0.334
   7   3p3/2  1/2  -2   3      -2.02741185         1202.217     0.332
   7   3p1/2  1/2   1   3      -2.08888981         6326.938    -0.332
   7   3p3/2  3/2  -2   3      -2.02743769         3602.825     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.118
                                      (S)            -0.118
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000017

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21310854     -2312161.136    -0.990
   8   1s1/2  1/2  -1   2    -430.21311099      2312161.064     0.990
                                                     -0.071     0.000

   8   2s1/2 -1/2  -1   7     -48.05766557      -209111.122    -0.998
   8   2s1/2  1/2  -1   3     -48.05811007       209108.648     0.998
                                                     -2.473     0.000

   8   2p3/2 -3/2  -2   9     -40.11238484       -35186.930    -0.998
   8   2p3/2 -1/2  -2   3     -40.11250089       -11723.507    -0.333
   8   2p1/2 -1/2   1   5     -40.74621246       -61888.619     0.332
   8   2p3/2  1/2  -2   3     -40.11261697        11734.316     0.332
   8   2p1/2  1/2   1   3     -40.74609894        61878.233    -0.331
   8   2p3/2  3/2  -2   3     -40.11273310        35186.513     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49603233       -29946.790    -1.000
   8   3s1/2  1/2  -1   3      -4.49707719        29947.847     1.000
                                                      1.057    -0.000

   8   3p3/2 -3/2  -2  14      -2.38866026        -4286.276    -1.000
   8   3p3/2 -1/2  -2   4      -2.38899595        -1413.141    -0.345
   8   3p1/2 -1/2   1   5      -2.46609327        -7581.455     0.345
   8   3p3/2  1/2  -2   3      -2.38933460         1445.074     0.321
   8   3p1/2  1/2   1   3      -2.46575309         7549.283    -0.321
   8   3p3/2  3/2  -2   3      -2.38967629         4286.515     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.481
                                      (S)            -1.487
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000109


 *******************************************************************************
                                <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       -0.0318342417
                  INT       -0.0318342417     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000014702
                  INT       -0.0000014702     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000380
                  INT        0.0000000380     RAT   1.0000000004
 IT   2  charge   DNS       -0.0392970544
                  INT       -0.0392970544     RAT   1.0000000000
 IT   2  spin     DNS        0.0000250241
                  INT        0.0000250241     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000040073
                  INT       -0.0000040073     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197931971
                  INT       -0.0197931971     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001703183
                  INT       -0.0001703183     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000073576
                  INT        0.0000073576     RAT   1.0000000000
 IT   4  charge   DNS        0.0014216330
                  INT        0.0014216330     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004180346
                  INT       -0.0004180346     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000056254
                  INT        0.0000056254     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007117
                  INT       -0.0320007117     RAT   1.0000000000
 IT   5  spin     DNS        0.0000005113
                  INT        0.0000005113     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001110
                  INT       -0.0000001110     RAT   1.0000000002
 IT   6  charge   DNS       -0.0420114406
                  INT       -0.0420114406     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000188043
                  INT       -0.0000188043     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000040732
                  INT        0.0000040732     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251660200
                  INT       -0.0251660200     RAT   1.0000000000
 IT   7  spin     DNS        0.0001103346
                  INT        0.0001103346     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000034416
                  INT       -0.0000034416     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039392507
                  INT       -0.0039392507     RAT   1.0000000000
 IT   8  spin     DNS        0.0004582275
                  INT        0.0004582275     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000076094
                  INT       -0.0000076094     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999920724
 <SCF>:     TOTDOSEF    33.7345064250  TOTDOSEFX   33.7345064250

 <CHRDNS>:  TOTNOS       8.9999920724  DQ          -0.0000079276
 <CHRDNS>:  TOTDOS      33.7345064250  TOTDOSX     33.7345064250


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000793 els.
 E_F CORRECTION      0.00000024
 NEW FERMI ENERGY    0.69784234


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0001  -0.0000   0.00000  0.00000    -0.12 s     -0.00
  p    1.7508   1.5391    0.0002  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d    1.8096   0.3404    0.0010   0.0001  -0.00010 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0003   0.0001  -0.00002  0.00000   -0.00
 sum   4.1416   2.9884    0.0015   0.0001  -0.00010 -0.00000    -0.12 v+c   -0.12
 E_band         1.28202773 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0002   0.0000   0.00000  0.00000    -0.01 s     -0.03
  p    2.7370   0.6866   -0.0006   0.0001   0.00002 -0.00000    -0.00 ns     0.00
  d   15.2118   2.5969   -0.0285   0.0000   0.00136 -0.00002    -0.01 cor   -0.03
  f    0.4132   0.0671    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  18.5900   3.9108   -0.0290   0.0001   0.00136 -0.00003    -0.01 v+c   -0.04
 E_band         2.19092835 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0001   0.00000  0.00000    -0.33 s      0.43
  p    2.5969   0.7500   -0.0003  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6441   3.5881   -0.0293  -0.0038   0.00056  0.00007     0.03 cor    0.43
  f    0.3968   0.0639    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  21.8621   5.0040   -0.0294  -0.0039   0.00056  0.00007    -0.30 v+c    0.13
 E_band         2.83923795 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0002   0.00000  0.00000    -0.94 s      1.49
  p    2.5596   0.7869    0.0001  -0.0002   0.00002 -0.00000     0.00 ns    -0.01
  d   19.9871   4.6037    0.0231  -0.0141  -0.00526  0.00015     0.12 cor    1.48
  f    0.3813   0.0610    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  23.1542   6.0846    0.0234  -0.0145  -0.00526  0.00015    -0.83 v+c    0.66
 E_band         3.48416047 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0001  -0.00000 -0.00000     0.17 s     -0.00
  p    1.7381   1.5400    0.0005   0.0001  -0.00003  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0007  -0.0001   0.00015  0.00000     0.00 cor   -0.00
  f    0.3841   0.0609   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum   4.2169   2.9948   -0.0002  -0.0001   0.00014  0.00000     0.17 v+c    0.17
 E_band         1.27901516 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0003   0.0000  -0.00000 -0.00000     0.11 s     -0.07
  p    2.6450   0.6959    0.0016  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   14.5036   2.5954    0.0291   0.0004  -0.00119  0.00002     0.00 cor   -0.07
  f    0.4141   0.0674   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum  17.7982   3.9171    0.0308   0.0003  -0.00118  0.00002     0.12 v+c    0.05
 E_band         2.18370158 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0002   0.0000  -0.00000 -0.00000     0.17 s     -0.12
  p    2.5155   0.7582    0.0015  -0.0000  -0.00003  0.00000     0.00 ns     0.00
  d   18.4385   3.5874    0.0344   0.0018  -0.00115 -0.00002    -0.01 cor   -0.12
  f    0.3975   0.0643   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum  21.5846   5.0098    0.0360   0.0017  -0.00116 -0.00002     0.16 v+c    0.04
 E_band         2.83086091 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0002   0.0002  -0.00000 -0.00000     1.00 s     -1.49
  p    2.4850   0.7937    0.0011   0.0002  -0.00003  0.00000    -0.00 ns     0.01
  d   20.5774   4.6051   -0.0104   0.0145   0.00529 -0.00015    -0.12 cor   -1.48
  f    0.3819   0.0614   -0.0001  -0.0000   0.00003 -0.00000    0.00
 sum  23.6802   6.0905   -0.0092   0.0148   0.00529 -0.00015     0.88 v+c   -0.61
 E_band         3.47787397 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7345   9.0000            -0.0004            0.00001
 E_band         4.89183760 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988387443192481     
 <SCF>:   QEL    21.910820239591839     
 <SCF>:   QEL    23.004046386118578     
 <SCF>:   QEL    24.084584258913416     
 <SCF>:   QEL    12.994828382525791     
 <SCF>:   QEL    21.917051985430820     
 <SCF>:   QEL    23.009830246600824     
 <SCF>:   QEL    24.090477901777867     

          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  12.98839  -0.01161  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918   0.00000    1  -0.00114   0.00080
       3   721  23  23.00405   0.00405   0.00000    1  -0.00114   0.00080
       4   721  24  24.08458   0.08458   0.00000    1  -0.00114   0.00080
       5   721  13  12.99483  -0.00517  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09048   0.09048  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818133

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750632
 *******************************************************************************

     rms-error for type  1:  V =  7.6002D-05     B =  2.3807D-05
     rms-error for type  2:  V =  4.1009D-05     B =  6.7115D-05
     rms-error for type  3:  V =  2.7793D-05     B =  1.2435D-04
     rms-error for type  4:  V =  5.1435D-05     B =  9.3278D-05
     rms-error for type  5:  V =  1.0005D-04     B =  1.7141D-05
     rms-error for type  6:  V =  2.6649D-05     B =  8.0829D-05
     rms-error for type  7:  V =  4.5642D-05     B =  1.2025D-04
     rms-error for type  8:  V =  1.0919D-04     B =  8.0988D-05
     iter.  49     average:  V =  1.0919D-04     B =  1.2435D-04

     execution time for last iteration        11.110 sec


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


 *******************************************************************************
  49 ERR 0.109E-03 0.124E-03 EF  0.69784  0.00000 D  33.735 M  -0.0004   0.0000
     ETOT      -3090.29818133    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  =  -1.648

          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    -109.395943     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634848     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146272     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702032
          Ti     2  22   2  p  3/2     -31.279036     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381075     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696478
          Ti     2  22   3  p  3/2      -1.648308     6    18    core     -

          V      3  23   1  s  1/2    -392.042267     2     2    core     -
          V      3  23   2  s  1/2     -42.997837     2     4    core     -
          V      3  23   2  p  1/2     -36.122164
          V      3  23   2  p  3/2     -35.601873     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.211010     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055900     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744160
          Cr     4  24   2  p  3/2     -40.110564     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494801     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399197     2     2    core     -
          Al     5  13   2  s  1/2      -6.759339     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638113     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149830     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705557
          Ti     6  22   2  p  3/2     -31.282563     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383750     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698926
          Ti     6  22   3  p  3/2      -1.650733     6    18    core     -

          V      7  23   1  s  1/2    -392.045446     2     2    core     -
          V      7  23   2  s  1/2     -43.001105     2     4    core     -
          V      7  23   2  p  1/2     -36.125421
          V      7  23   2  p  3/2     -35.605130     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027396     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213123     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057895     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746164
          Cr     8  24   2  p  3/2     -40.112567     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39594326      -345273.067    -0.997
   1   1s1/2  1/2  -1   2    -109.39594237       345273.066     0.997
                                                     -0.001     0.000

   1   2s1/2 -1/2  -1  12      -6.75692419       -23342.785    -1.000
   1   2s1/2  1/2  -1   2      -6.75692334        23342.784     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96775425        -3545.238    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775393        -1181.774    -0.333
   1   2p1/2 -1/2   1   6      -4.00008929        -6007.442     0.333
   1   2p3/2  1/2  -2   6      -3.96775362         1181.717     0.333
   1   2p1/2  1/2   1   2      -4.00008960         6007.499    -0.333
   1   2p3/2  3/2  -2   2      -3.96775331         3545.238     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    -355.63484809     -1761354.802    -0.992
   2   1s1/2  1/2  -1   1    -355.63484835      1761354.800     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14627230      -154129.413    -0.999
   2   2s1/2  1/2  -1   1     -38.14627230       154129.413     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27903590       -25846.230    -0.998
   2   2p3/2 -1/2  -2   3     -31.27903594        -8615.408    -0.333
   2   2p1/2 -1/2   1   6     -31.70203205       -45067.681     0.332
   2   2p3/2  1/2  -2   2     -31.27903598         8615.412     0.333
   2   2p1/2  1/2   1   2     -31.70203201        45067.677    -0.332
   2   2p3/2  3/2  -2   1     -31.27903602        25846.231     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107441       -21236.630    -1.000
   2   3s1/2  1/2  -1   2      -3.38107585        21236.620     1.000
                                                     -0.009     0.000

   2   3p3/2 -3/2  -2  14      -1.64830743        -2969.936    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830811         -989.943    -0.333
   2   3p1/2 -1/2   1   5      -1.69647872        -5193.232     0.333
   2   3p3/2  1/2  -2   2      -1.64830880          990.014     0.333
   2   3p1/2  1/2   1   2      -1.69647805         5193.164    -0.333
   2   3p3/2  3/2  -2   2      -1.64830949         2969.933     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: -0.00000012

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04226682     -2023733.453    -0.991
   3   1s1/2  1/2  -1   1    -392.04226693      2023733.465     0.991
                                                      0.012    -0.000

   3   2s1/2 -1/2  -1   7     -42.99788728      -180157.725    -0.998
   3   2s1/2  1/2  -1   3     -42.99778652       180158.284     0.998
                                                      0.558    -0.000

   3   2p3/2 -3/2  -2   9     -35.60191242       -30276.009    -0.998
   3   2p3/2 -1/2  -2   3     -35.60188606       -10093.304    -0.333
   3   2p1/2 -1/2   1   5     -36.12215125       -53012.162     0.332
   3   2p3/2  1/2  -2   3     -35.60185970        10090.734     0.333
   3   2p1/2  1/2   1   3     -36.12217705        53014.636    -0.332
   3   2p3/2  3/2  -2   2     -35.60183335        30276.103     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94314822       -25399.137    -1.000
   3   3s1/2  1/2  -1   3      -3.94288725        25398.955     1.000
                                                     -0.183     0.000

   3   3p3/2 -3/2  -2  14      -2.02502109        -3601.941    -1.000
   3   3p3/2 -1/2  -2   4      -2.02493590        -1204.861    -0.330
   3   3p1/2 -1/2   1   5      -2.08633662        -6322.450     0.329
   3   3p3/2  1/2  -2   3      -2.02485094         1196.469     0.337
   3   3p1/2  1/2   1   3      -2.08642185         6330.885    -0.337
   3   3p3/2  3/2  -2   3      -2.02476622         3601.897     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.385
                                      (S)             0.387
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000067

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21101151     -2312160.701    -0.990
   4   1s1/2  1/2  -1   2    -430.21100912      2312160.772     0.990
                                                      0.071    -0.000

   4   2s1/2 -1/2  -1   7     -48.05611763      -209108.527    -0.998
   4   2s1/2  1/2  -1   3     -48.05568252       209110.950     0.998
                                                      2.423    -0.000

   4   2p3/2 -3/2  -2   9     -40.11073461       -35186.480    -0.998
   4   2p3/2 -1/2  -2   3     -40.11062093       -11734.190    -0.332
   4   2p1/2 -1/2   1   5     -40.74410454       -61878.277     0.331
   4   2p3/2  1/2  -2   3     -40.11050730        11723.608     0.333
   4   2p1/2  1/2   1   3     -40.74421566        61888.444    -0.332
   4   2p3/2  3/2  -2   3     -40.11039370        35186.889     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49531188       -29945.847    -1.000
   4   3s1/2  1/2  -1   3      -4.49429098        29944.790     1.000
                                                     -1.057     0.000

   4   3p3/2 -3/2  -2  14      -2.38801116        -4285.987    -1.000
   4   3p3/2 -1/2  -2   4      -2.38767761        -1444.507    -0.322
   4   3p1/2 -1/2   1   5      -2.46409233        -7548.780     0.321
   4   3p3/2  1/2  -2   3      -2.38734696         1413.327     0.345
   4   3p1/2  1/2   1   3      -2.46442450         7580.199    -0.344
   4   3p3/2  3/2  -2   3      -2.38701913         4285.748     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.431
                                      (S)             1.437
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000108

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39919653      -345273.561    -0.997
   5   1s1/2  1/2  -1   2    -109.39919822       345273.560     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.75933826       -23344.557    -1.000
   5   2s1/2  1/2  -1   2      -6.75934002        23344.558     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019192        -3545.662    -1.000
   5   2p3/2 -1/2  -2   4      -3.97019260        -1181.825    -0.333
   5   2p1/2 -1/2   1   5      -4.00253312        -6008.245     0.333
   5   2p3/2  1/2  -2   2      -3.97019329         1181.950     0.333
   5   2p1/2  1/2   1   2      -4.00253243         6008.120    -0.333
   5   2p3/2  3/2  -2   2      -3.97019397         3545.662     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    -355.63811302     -1761354.563    -0.992
   6   1s1/2  1/2  -1   1    -355.63811236      1761354.566     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.14982398      -154129.300    -0.999
   6   2s1/2  1/2  -1   2     -38.14983538       154129.234     0.999
                                                     -0.066     0.000

   6   2p3/2 -3/2  -2  10     -31.28255839       -25846.159    -0.998
   6   2p3/2 -1/2  -2   3     -31.28256129        -8615.236    -0.333
   6   2p1/2 -1/2   1   5     -31.70555869       -45067.685     0.332
   6   2p3/2  1/2  -2   7     -31.28256419         8615.533     0.333
   6   2p1/2  1/2   1   2     -31.70555586        45067.399    -0.332
   6   2p3/2  3/2  -2   2     -31.28256709        25846.148     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38373413       -21241.464    -1.000
   6   3s1/2  1/2  -1   3      -3.38376679        21241.480     1.000
                                                      0.017    -0.000

   6   3p3/2 -3/2  -2  14      -1.65071765        -2971.043    -1.000
   6   3p3/2 -1/2  -2   3      -1.65072820         -989.801    -0.334
   6   3p1/2 -1/2   1   5      -1.69893140        -5195.644     0.334
   6   3p3/2  1/2  -2   3      -1.65073876          990.898     0.333
   6   3p1/2  1/2   1   3      -1.69892081         5194.542    -0.332
   6   3p3/2  3/2  -2   3      -1.65074933         2971.049     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.046
                                      (S)            -0.047
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000012

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04544613     -2023733.494    -0.991
   7   1s1/2  1/2  -1   1    -392.04544620      2023733.490     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.00108391      -180158.139    -0.998
   7   2s1/2  1/2  -1   2     -43.00112606       180157.908     0.998
                                                     -0.232     0.000

   7   2p3/2 -3/2  -2   9     -35.60511343       -30276.057    -0.998
   7   2p3/2 -1/2  -2   4     -35.60512446       -10091.475    -0.333
   7   2p1/2 -1/2   1   5     -36.12542621       -53013.882     0.332
   7   2p3/2  1/2  -2   3     -35.60513549        10092.550     0.333
   7   2p1/2  1/2   1   2     -36.12541541        53012.846    -0.332
   7   2p3/2  3/2  -2   2     -35.60514652        30276.017     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94564111       -25402.716    -1.000
   7   3s1/2  1/2  -1   3      -3.94574978        25402.790     1.000
                                                      0.074    -0.000

   7   3p3/2 -3/2  -2  14      -2.02734254        -3602.808    -1.000
   7   3p3/2 -1/2  -2   3      -2.02737785        -1199.198    -0.335
   7   3p1/2 -1/2   1   5      -2.08891711        -6329.972     0.335
   7   3p3/2  1/2  -2   3      -2.02741320         1202.689     0.332
   7   3p1/2  1/2   1   3      -2.08888165         6326.462    -0.332
   7   3p3/2  3/2  -2   3      -2.02744859         3602.827     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.160
                                      (S)            -0.161
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000025

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21312186     -2312161.139    -0.990
   8   1s1/2  1/2  -1   2    -430.21312429      2312161.068     0.990
                                                     -0.071     0.000

   8   2s1/2 -1/2  -1   7     -48.05767478      -209111.137    -0.998
   8   2s1/2  1/2  -1   3     -48.05811522       209108.685     0.998
                                                     -2.452     0.000

   8   2p3/2 -3/2  -2   9     -40.11239465       -35186.933    -0.998
   8   2p3/2 -1/2  -2   3     -40.11250963       -11723.558    -0.333
   8   2p1/2 -1/2   1   5     -40.74622024       -61888.579     0.332
   8   2p3/2  1/2  -2   3     -40.11262465        11734.269     0.332
   8   2p1/2  1/2   1   3     -40.74610776        61878.289    -0.331
   8   2p3/2  3/2  -2   3     -40.11273972        35186.519     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49603397       -29946.787    -1.000
   8   3s1/2  1/2  -1   3      -4.49706807        29947.848     1.000
                                                      1.061    -0.000

   8   3p3/2 -3/2  -2  14      -2.38866227        -4286.275    -1.000
   8   3p3/2 -1/2  -2   4      -2.38899439        -1413.306    -0.345
   8   3p1/2 -1/2   1   5      -2.46608793        -7581.289     0.345
   8   3p3/2  1/2  -2   3      -2.38932940         1444.896     0.321
   8   3p1/2  1/2   1   3      -2.46575139         7549.460    -0.321
   8   3p3/2  3/2  -2   3      -2.38966738         4286.515     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.455
                                      (S)            -1.461
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000107


 *******************************************************************************
                                <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       -0.0318340953
                  INT       -0.0318340953     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000017666
                  INT       -0.0000017666     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000548
                  INT        0.0000000548     RAT   1.0000000002
 IT   2  charge   DNS       -0.0392980852
                  INT       -0.0392980852     RAT   1.0000000000
 IT   2  spin     DNS        0.0000219582
                  INT        0.0000219582     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000040335
                  INT       -0.0000040335     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197939544
                  INT       -0.0197939544     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001629526
                  INT       -0.0001629526     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000066670
                  INT        0.0000066670     RAT   1.0000000000
 IT   4  charge   DNS        0.0014218261
                  INT        0.0014218261     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004082728
                  INT       -0.0004082728     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000052535
                  INT        0.0000052535     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320005932
                  INT       -0.0320005932     RAT   1.0000000000
 IT   5  spin     DNS        0.0000002175
                  INT        0.0000002175     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000943
                  INT       -0.0000000943     RAT   0.9999999994
 IT   6  charge   DNS       -0.0420121737
                  INT       -0.0420121737     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000214597
                  INT       -0.0000214597     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000039037
                  INT        0.0000039037     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251663803
                  INT       -0.0251663803     RAT   1.0000000000
 IT   7  spin     DNS        0.0001119181
                  INT        0.0001119181     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000039458
                  INT       -0.0000039458     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039389155
                  INT       -0.0039389155     RAT   1.0000000000
 IT   8  spin     DNS        0.0004455738
                  INT        0.0004455738     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000076895
                  INT       -0.0000076895     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999258506
 <SCF>:     TOTDOSEF    33.7349139101  TOTDOSEFX   33.7349139101

 <CHRDNS>:  TOTNOS       8.9999258506  DQ          -0.0000741494
 <CHRDNS>:  TOTDOS      33.7349139101  TOTDOSX     33.7349139101


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00007415 els.
 E_F CORRECTION      0.00000220
 NEW FERMI ENERGY    0.69784454


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0001  -0.0000   0.00000  0.00000    -0.12 s     -0.00
  p    1.7508   1.5391    0.0002  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d    1.8096   0.3404    0.0010   0.0001  -0.00011 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0003   0.0000  -0.00003  0.00000   -0.00
 sum   4.1416   2.9884    0.0014   0.0001  -0.00010 -0.00000    -0.12 v+c   -0.13
 E_band         1.28203361 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0002  -0.0000   0.00000  0.00000    -0.03 s     -0.01
  p    2.7371   0.6866   -0.0007   0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d   15.2119   2.5969   -0.0285  -0.0001   0.00132 -0.00002    -0.00 cor   -0.01
  f    0.4132   0.0671    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  18.5901   3.9108   -0.0291   0.0000   0.00132 -0.00002    -0.03 v+c   -0.04
 E_band         2.19093421 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0001   0.00000  0.00000    -0.31 s      0.39
  p    2.5969   0.7500   -0.0004  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6444   3.5881   -0.0293  -0.0035   0.00063  0.00006     0.03 cor    0.39
  f    0.3968   0.0639    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  21.8625   5.0040   -0.0296  -0.0036   0.00062  0.00006    -0.28 v+c    0.10
 E_band         2.83924474 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0002   0.00000  0.00000    -0.93 s      1.44
  p    2.5596   0.7869   -0.0001  -0.0002   0.00002 -0.00000     0.00 ns    -0.01
  d   19.9874   4.6037    0.0218  -0.0136  -0.00503  0.00014     0.11 cor    1.43
  f    0.3813   0.0610    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  23.1545   6.0846    0.0219  -0.0139  -0.00504  0.00014    -0.81 v+c    0.62
 E_band         3.48417201 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0000  -0.00000 -0.00000     0.16 s      0.00
  p    1.7381   1.5400    0.0004   0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0007  -0.0001   0.00014  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum   4.2170   2.9948   -0.0003  -0.0001   0.00013  0.00000     0.16 v+c    0.16
 E_band         1.27902068 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0002   0.0000  -0.00000 -0.00000     0.09 s     -0.05
  p    2.6451   0.6959    0.0014  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   14.5037   2.5954    0.0277   0.0003  -0.00115  0.00002     0.00 cor   -0.05
  f    0.4141   0.0674   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum  17.7983   3.9170    0.0292   0.0002  -0.00115  0.00002     0.09 v+c    0.05
 E_band         2.18370670 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0002   0.0000  -0.00000 -0.00000     0.18 s     -0.16
  p    2.5156   0.7582    0.0013  -0.0000  -0.00003  0.00000     0.00 ns     0.00
  d   18.4387   3.5874    0.0331   0.0020  -0.00104 -0.00003    -0.02 cor   -0.16
  f    0.3975   0.0643   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum  21.5849   5.0098    0.0344   0.0020  -0.00104 -0.00003     0.17 v+c    0.01
 E_band         2.83086925 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0002   0.0002  -0.00000 -0.00000     0.96 s     -1.46
  p    2.4851   0.7937    0.0009   0.0002  -0.00002  0.00000    -0.00 ns     0.01
  d   20.5777   4.6051   -0.0105   0.0143   0.00523 -0.00015    -0.12 cor   -1.45
  f    0.3819   0.0614   -0.0002  -0.0000   0.00003 -0.00000    0.00
 sum  23.6805   6.0905   -0.0095   0.0146   0.00523 -0.00015     0.84 v+c   -0.61
 E_band         3.47788796 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7349   9.0000            -0.0002            0.00001
 E_band         4.89185335 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988385759483004     
 <SCF>:   QEL    21.910818912136058     
 <SCF>:   QEL    23.004043521296971     
 <SCF>:   QEL    24.084588021715888     
 <SCF>:   QEL    12.994825040171905     
 <SCF>:   QEL    21.917049186872930     
 <SCF>:   QEL    23.009829814723712     
 <SCF>:   QEL    24.090486553391806     

          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  12.98839  -0.01161  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918   0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99483  -0.00517   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818127

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.7542D-05     B =  1.2157D-05
     rms-error for type  2:  V =  4.0694D-05     B =  4.5910D-05
     rms-error for type  3:  V =  1.1229D-05     B =  8.8836D-05
     rms-error for type  4:  V =  2.4962D-05     B =  1.0432D-04
     rms-error for type  5:  V =  9.6776D-06     B =  7.1364D-06
     rms-error for type  6:  V =  4.3510D-05     B =  5.0590D-05
     rms-error for type  7:  V =  3.0345D-05     B =  7.7175D-05
     rms-error for type  8:  V =  1.6184D-05     B =  5.6412D-05
     iter.  50     average:  V =  4.3510D-05     B =  1.0432D-04

     execution time for last iteration        11.098 sec


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


 *******************************************************************************
  50 ERR 0.435E-04 0.104E-03 EF  0.69784  0.00000 D  33.735 M  -0.0002   0.0000
     ETOT      -3090.29818127    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  =  -1.648

          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    -109.395944     2     2    core     -
          Al     1  13   2  s  1/2      -6.756923     2     4    core     -
          Al     1  13   2  p  1/2      -4.000088
          Al     1  13   2  p  3/2      -3.967753     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634849     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146272     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702032
          Ti     2  22   2  p  3/2     -31.279036     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381074     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696478
          Ti     2  22   3  p  3/2      -1.648308     6    18    core     -

          V      3  23   1  s  1/2    -392.042268     2     2    core     -
          V      3  23   2  s  1/2     -42.997838     2     4    core     -
          V      3  23   2  p  1/2     -36.122165
          V      3  23   2  p  3/2     -35.601874     6    10    core     -
          V      3  23   3  s  1/2      -3.943017     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024893     6    18    core     -

          Cr     4  24   1  s  1/2    -430.211014     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055902     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744162
          Cr     4  24   2  p  3/2     -40.110566     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494801     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464255
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399198     2     2    core     -
          Al     5  13   2  s  1/2      -6.759338     2     4    core     -
          Al     5  13   2  p  1/2      -4.002532
          Al     5  13   2  p  3/2      -3.970192     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638114     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149830     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705558
          Ti     6  22   2  p  3/2     -31.282563     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383750     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698926
          Ti     6  22   3  p  3/2      -1.650733     6    18    core     -

          V      7  23   1  s  1/2    -392.045447     2     2    core     -
          V      7  23   2  s  1/2     -43.001106     2     4    core     -
          V      7  23   2  p  1/2     -36.125421
          V      7  23   2  p  3/2     -35.605131     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213126     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057897     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746166
          Cr     8  24   2  p  3/2     -40.112569     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496550     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465916
          Cr     8  24   3  p  3/2      -2.389164     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    -109.39594417      -345273.070    -0.997
   1   1s1/2  1/2  -1   2    -109.39594320       345273.070     0.997
                                                     -0.001     0.000

   1   2s1/2 -1/2  -1  12      -6.75692303       -23342.784    -1.000
   1   2s1/2  1/2  -1   2      -6.75692209        23342.783     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96775314        -3545.238    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775279        -1181.778    -0.333
   1   2p1/2 -1/2   1   6      -4.00008811        -6007.438     0.333
   1   2p3/2  1/2  -2   6      -3.96775244         1181.714     0.333
   1   2p1/2  1/2   1   2      -4.00008846         6007.503    -0.333
   1   2p3/2  3/2  -2   2      -3.96775209         3545.238     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    -355.63484855     -1761354.803    -0.992
   2   1s1/2  1/2  -1   1    -355.63484883      1761354.801     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14627266      -154129.412    -0.999
   2   2s1/2  1/2  -1   2     -38.14627179       154129.418     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.27903622       -25846.230    -0.998
   2   2p3/2 -1/2  -2   3     -31.27903604        -8615.420    -0.333
   2   2p1/2 -1/2   1   6     -31.70203193       -45067.671     0.332
   2   2p3/2  1/2  -2   2     -31.27903585         8615.401     0.333
   2   2p1/2  1/2   1   3     -31.70203211        45067.689    -0.332
   2   2p3/2  3/2  -2   1     -31.27903567        25846.231     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107500       -21236.629    -1.000
   2   3s1/2  1/2  -1   2      -3.38107384        21236.619     1.000
                                                     -0.010     0.000

   2   3p3/2 -3/2  -2  14      -1.64830805        -2969.936    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830788         -989.987    -0.333
   2   3p1/2 -1/2   1   5      -1.69647761        -5193.187     0.333
   2   3p3/2  1/2  -2   2      -1.64830770          989.969     0.333
   2   3p1/2  1/2   1   2      -1.69647780         5193.208    -0.333
   2   3p3/2  3/2  -2   2      -1.64830753         2969.933     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: -0.00000010

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04226805     -2023733.454    -0.991
   3   1s1/2  1/2  -1   1    -392.04226815      2023733.466     0.991
                                                      0.011    -0.000

   3   2s1/2 -1/2  -1   7     -42.99788645      -180157.736    -0.998
   3   2s1/2  1/2  -1   3     -42.99778879       180158.277     0.998
                                                      0.541    -0.000

   3   2p3/2 -3/2  -2   9     -35.60191199       -30276.010    -0.998
   3   2p3/2 -1/2  -2   3     -35.60188644       -10093.265    -0.333
   3   2p1/2 -1/2   1   5     -36.12215244       -53012.200     0.332
   3   2p3/2  1/2  -2   3     -35.60186090        10090.773     0.333
   3   2p1/2  1/2   1   3     -36.12217745        53014.599    -0.332
   3   2p3/2  3/2  -2   2     -35.60183535        30276.102     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94314379       -25399.135    -1.000
   3   3s1/2  1/2  -1   3      -3.94289086        25398.958     1.000
                                                     -0.177     0.000

   3   3p3/2 -3/2  -2  14      -2.02501677        -3601.940    -1.000
   3   3p3/2 -1/2  -2   4      -2.02493421        -1204.730    -0.330
   3   3p1/2 -1/2   1   5      -2.08633753        -6322.581     0.329
   3   3p3/2  1/2  -2   3      -2.02485187         1196.597     0.337
   3   3p1/2  1/2   1   3      -2.08642013         6330.757    -0.337
   3   3p3/2  3/2  -2   3      -2.02476975         3601.898     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.373
                                      (S)             0.375
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000065

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21101468     -2312160.702    -0.990
   4   1s1/2  1/2  -1   2    -430.21101232      2312160.772     0.990
                                                      0.070    -0.000

   4   2s1/2 -1/2  -1   7     -48.05611701      -209108.547    -0.998
   4   2s1/2  1/2  -1   3     -48.05568719       209110.940     0.998
                                                      2.393    -0.000

   4   2p3/2 -3/2  -2   9     -40.11073477       -35186.484    -0.998
   4   2p3/2 -1/2  -2   3     -40.11062248       -11734.126    -0.332
   4   2p1/2 -1/2   1   5     -40.74410746       -61878.341     0.331
   4   2p3/2  1/2  -2   3     -40.11051022        11723.673     0.333
   4   2p1/2  1/2   1   3     -40.74421724        61888.384    -0.332
   4   2p3/2  3/2  -2   3     -40.11039800        35186.888     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49530524       -29945.840    -1.000
   4   3s1/2  1/2  -1   3      -4.49429645        29944.799     1.000
                                                     -1.041     0.000

   4   3p3/2 -3/2  -2  14      -2.38800477        -4285.985    -1.000
   4   3p3/2 -1/2  -2   4      -2.38767517        -1444.317    -0.322
   4   3p1/2 -1/2   1   5      -2.46409367        -7548.973     0.322
   4   3p3/2  1/2  -2   3      -2.38734841         1413.504     0.345
   4   3p1/2  1/2   1   3      -2.46442193         7580.021    -0.344
   4   3p3/2  3/2  -2   3      -2.38702440         4285.750     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.416
                                      (S)             1.423
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000107

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39919750      -345273.564    -0.997
   5   1s1/2  1/2  -1   2    -109.39919909       345273.564     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.75933716       -23344.557    -1.000
   5   2s1/2  1/2  -1   2      -6.75933881        23344.558     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019087        -3545.662    -1.000
   5   2p3/2 -1/2  -2   4      -3.97019150        -1181.829    -0.333
   5   2p1/2 -1/2   1   5      -4.00253197        -6008.241     0.333
   5   2p3/2  1/2  -2   6      -3.97019214         1181.946     0.333
   5   2p1/2  1/2   1   2      -4.00253134         6008.124    -0.333
   5   2p3/2  3/2  -2   2      -3.97019278         3545.662     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    -355.63811389     -1761354.564    -0.992
   6   1s1/2  1/2  -1   1    -355.63811326      1761354.567     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.14982472      -154129.299    -0.999
   6   2s1/2  1/2  -1   2     -38.14983491       154129.240     0.999
                                                     -0.059     0.000

   6   2p3/2 -3/2  -2  10     -31.28255908       -25846.159    -0.998
   6   2p3/2 -1/2  -2   3     -31.28256166        -8615.252    -0.333
   6   2p1/2 -1/2   1   5     -31.70555877       -45067.670     0.332
   6   2p3/2  1/2  -2   7     -31.28256425         8615.517     0.333
   6   2p1/2  1/2   1   2     -31.70555624        45067.416    -0.332
   6   2p3/2  3/2  -2   2     -31.28256684        25846.149     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38373531       -21241.463    -1.000
   6   3s1/2  1/2  -1   3      -3.38376438        21241.479     1.000
                                                      0.016    -0.000

   6   3p3/2 -3/2  -2  14      -1.65071885        -2971.043    -1.000
   6   3p3/2 -1/2  -2   3      -1.65072822         -989.862    -0.334
   6   3p1/2 -1/2   1   5      -1.69893023        -5195.582     0.334
   6   3p3/2  1/2  -2   3      -1.65073760          990.836     0.333
   6   3p1/2  1/2   1   3      -1.69892082         5194.603    -0.333
   6   3p3/2  3/2  -2   3      -1.65074698         2971.048     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.041
                                      (S)            -0.041
  *********************************************************


          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   6    -392.04544734     -2023733.495    -0.991
   7   1s1/2  1/2  -1   1    -392.04544739      2023733.491     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.00108300      -180158.150    -0.998
   7   2s1/2  1/2  -1   2     -43.00112800       180157.902     0.998
                                                     -0.248     0.000

   7   2p3/2 -3/2  -2   9     -35.60511291       -30276.059    -0.998
   7   2p3/2 -1/2  -2   4     -35.60512469       -10091.438    -0.333
   7   2p1/2 -1/2   1   5     -36.12542719       -53013.918     0.332
   7   2p3/2  1/2  -2   3     -35.60513647        10092.587     0.333
   7   2p1/2  1/2   1   2     -36.12541566        53012.812    -0.332
   7   2p3/2  3/2  -2   2     -35.60514824        30276.017     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94563676       -25402.713    -1.000
   7   3s1/2  1/2  -1   3      -3.94575283        25402.793     1.000
                                                      0.080    -0.000

   7   3p3/2 -3/2  -2  14      -2.02733830        -3602.808    -1.000
   7   3p3/2 -1/2  -2   3      -2.02737601        -1199.079    -0.335
   7   3p1/2 -1/2   1   5      -2.08891770        -6330.091     0.335
   7   3p3/2  1/2  -2   3      -2.02741377         1202.809     0.332
   7   3p1/2  1/2   1   3      -2.08887982         6326.342    -0.331
   7   3p3/2  3/2  -2   3      -2.02745158         3602.827     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.171
                                      (S)            -0.172
  *********************************************************


          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    -430.21312520     -2312161.140    -0.990
   8   1s1/2  1/2  -1   2    -430.21312763      2312161.069     0.990
                                                     -0.071     0.000

   8   2s1/2 -1/2  -1   7     -48.05767748      -209111.139    -0.998
   8   2s1/2  1/2  -1   3     -48.05811662       209108.694     0.998
                                                     -2.445     0.000

   8   2p3/2 -3/2  -2   9     -40.11239743       -35186.934    -0.998
   8   2p3/2 -1/2  -2   3     -40.11251207       -11723.574    -0.333
   8   2p1/2 -1/2   1   5     -40.74622237       -61888.566     0.332
   8   2p3/2  1/2  -2   3     -40.11262676        11734.253     0.332
   8   2p1/2  1/2   1   3     -40.74611022        61878.306    -0.331
   8   2p3/2  3/2  -2   3     -40.11274148        35186.521     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49603502       -29946.787    -1.000
   8   3s1/2  1/2  -1   3      -4.49706578        29947.849     1.000
                                                      1.062    -0.000

   8   3p3/2 -3/2  -2  14      -2.38866337        -4286.275    -1.000
   8   3p3/2 -1/2  -2   4      -2.38899439        -1413.357    -0.345
   8   3p1/2 -1/2   1   5      -2.46608678        -7581.239     0.345
   8   3p3/2  1/2  -2   3      -2.38932828         1444.841     0.322
   8   3p1/2  1/2   1   3      -2.46575135         7549.514    -0.321
   8   3p3/2  3/2  -2   3      -2.38966513         4286.515     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.448
                                      (S)            -1.454
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000106


 *******************************************************************************
                                <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       -0.0318342556
                  INT       -0.0318342556     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000018417
                  INT       -0.0000018417     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000591
                  INT        0.0000000591     RAT   0.9999999996
 IT   2  charge   DNS       -0.0392970307
                  INT       -0.0392970307     RAT   1.0000000000
 IT   2  spin     DNS        0.0000211676
                  INT        0.0000211676     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000040381
                  INT       -0.0000040381     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932814
                  INT       -0.0197932814     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001609969
                  INT       -0.0001609969     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000064878
                  INT        0.0000064878     RAT   1.0000000000
 IT   4  charge   DNS        0.0014215851
                  INT        0.0014215851     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004055329
                  INT       -0.0004055329     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000051556
                  INT        0.0000051556     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007268
                  INT       -0.0320007268     RAT   1.0000000000
 IT   5  spin     DNS        0.0000001414
                  INT        0.0000001414     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000899
                  INT       -0.0000000899     RAT   1.0000000002
 IT   6  charge   DNS       -0.0420113644
                  INT       -0.0420113644     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000221074
                  INT       -0.0000221074     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000038567
                  INT        0.0000038567     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251660227
                  INT       -0.0251660227     RAT   1.0000000000
 IT   7  spin     DNS        0.0001122596
                  INT        0.0001122596     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000040727
                  INT       -0.0000040727     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039392454
                  INT       -0.0039392454     RAT   1.0000000000
 IT   8  spin     DNS        0.0004420825
                  INT        0.0004420825     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000077042
                  INT       -0.0000077042     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999883625
 <SCF>:     TOTDOSEF    33.7343045953  TOTDOSEFX   33.7343045953

 <CHRDNS>:  TOTNOS       8.9999883625  DQ          -0.0000116375
 <CHRDNS>:  TOTDOS      33.7343045953  TOTDOSX     33.7343045953


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001164 els.
 E_F CORRECTION      0.00000034
 NEW FERMI ENERGY    0.69784488


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0001  -0.0000   0.00000  0.00000    -0.12 s     -0.00
  p    1.7508   1.5391    0.0002  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d    1.8096   0.3404    0.0010   0.0001  -0.00011 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0003   0.0000  -0.00003  0.00000   -0.00
 sum   4.1415   2.9884    0.0014   0.0001  -0.00010 -0.00000    -0.13 v+c   -0.13
 E_band         1.28203447 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0002  -0.0000   0.00000  0.00000    -0.03 s     -0.01
  p    2.7370   0.6866   -0.0008   0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d   15.2117   2.5969   -0.0284  -0.0001   0.00132 -0.00002    -0.00 cor   -0.01
  f    0.4132   0.0671    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  18.5899   3.9108   -0.0291   0.0000   0.00131 -0.00002    -0.04 v+c   -0.04
 E_band         2.19093508 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0001   0.00000  0.00000    -0.30 s      0.38
  p    2.5969   0.7500   -0.0005  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6441   3.5881   -0.0293  -0.0034   0.00064  0.00006     0.03 cor    0.37
  f    0.3968   0.0639    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  21.8620   5.0040   -0.0296  -0.0035   0.00064  0.00006    -0.28 v+c    0.10
 E_band         2.83924772 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0002   0.00000  0.00000    -0.92 s      1.42
  p    2.5595   0.7869   -0.0001  -0.0002   0.00002 -0.00000     0.00 ns    -0.01
  d   19.9870   4.6037    0.0215  -0.0135  -0.00497  0.00014     0.11 cor    1.42
  f    0.3813   0.0610    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  23.1540   6.0846    0.0215  -0.0138  -0.00497  0.00014    -0.81 v+c    0.61
 E_band         3.48417375 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0000  -0.00000 -0.00000     0.15 s      0.00
  p    1.7381   1.5400    0.0004   0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0007  -0.0001   0.00013  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum   4.2169   2.9948   -0.0003  -0.0001   0.00013  0.00000     0.16 v+c    0.16
 E_band         1.27902155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0002   0.0000  -0.00000 -0.00000     0.08 s     -0.04
  p    2.6450   0.6959    0.0014  -0.0001  -0.00003  0.00000     0.00 ns     0.00
  d   14.5035   2.5954    0.0273   0.0003  -0.00114  0.00002     0.00 cor   -0.04
  f    0.4141   0.0674   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum  17.7981   3.9170    0.0287   0.0002  -0.00114  0.00002     0.09 v+c    0.05
 E_band         2.18370821 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0002   0.0000  -0.00000 -0.00000     0.19 s     -0.17
  p    2.5155   0.7582    0.0013  -0.0000  -0.00003  0.00000     0.00 ns     0.00
  d   18.4384   3.5874    0.0327   0.0021  -0.00101 -0.00003    -0.02 cor   -0.17
  f    0.3975   0.0643   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum  21.5845   5.0098    0.0340   0.0021  -0.00101 -0.00003     0.18 v+c    0.00
 E_band         2.83086928 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0002   0.0002  -0.00000 -0.00000     0.96 s     -1.45
  p    2.4850   0.7937    0.0009   0.0002  -0.00002  0.00000    -0.00 ns     0.01
  d   20.5773   4.6051   -0.0105   0.0142   0.00521 -0.00015    -0.12 cor   -1.45
  f    0.3819   0.0614   -0.0002  -0.0000   0.00003 -0.00000    0.00
 sum  23.6800   6.0905   -0.0096   0.0145   0.00521 -0.00015     0.84 v+c   -0.61
 E_band         3.47788924 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000            -0.0002            0.00001
 E_band         4.89185588 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988385304946569     
 <SCF>:   QEL    21.910818526330946     
 <SCF>:   QEL    23.004046310601240     
 <SCF>:   QEL    24.084588327179489     
 <SCF>:   QEL    12.994824621851778     
 <SCF>:   QEL    21.917049940213349     
 <SCF>:   QEL    23.009827479650756     
 <SCF>:   QEL    24.090486303619198     

          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  12.98839  -0.01161  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918   0.00000    1  -0.00114   0.00080
       3   721  23  23.00405   0.00405  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459   0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818130

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.5724D-05     B =  9.4557D-06
     rms-error for type  2:  V =  5.0887D-05     B =  4.0477D-05
     rms-error for type  3:  V =  2.1971D-05     B =  7.9833D-05
     rms-error for type  4:  V =  2.8768D-05     B =  1.0732D-04
     rms-error for type  5:  V =  1.6492D-05     B =  5.3490D-06
     rms-error for type  6:  V =  2.9229D-05     B =  4.2907D-05
     rms-error for type  7:  V =  1.2924D-05     B =  6.6203D-05
     rms-error for type  8:  V =  2.5080D-05     B =  5.1741D-05
     iter.  51     average:  V =  5.0887D-05     B =  1.0732D-04

     execution time for last iteration        11.101 sec


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


 *******************************************************************************
  51 ERR 0.509E-04 0.107E-03 EF  0.69784  0.00000 D  33.734 M  -0.0002   0.0000
     ETOT      -3090.29818130    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  =  -1.648

          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    -109.395943     2     2    core     -
          Al     1  13   2  s  1/2      -6.756922     2     4    core     -
          Al     1  13   2  p  1/2      -4.000088
          Al     1  13   2  p  3/2      -3.967752     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634844     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146270     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702029
          Ti     2  22   2  p  3/2     -31.279033     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381074     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042265     2     2    core     -
          V      3  23   2  s  1/2     -42.997836     2     4    core     -
          V      3  23   2  p  1/2     -36.122163
          V      3  23   2  p  3/2     -35.601872     6    10    core     -
          V      3  23   3  s  1/2      -3.943017     2    12    core     -
          V      3  23   3  p  1/2      -2.086378
          V      3  23   3  p  3/2      -2.024893     6    18    core     -

          Cr     4  24   1  s  1/2    -430.211009     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055900     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744160
          Cr     4  24   2  p  3/2     -40.110564     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494801     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464255
          Cr     4  24   3  p  3/2      -2.387514     6    18    core     -

          Al     5  13   1  s  1/2    -109.399197     2     2    core     -
          Al     5  13   2  s  1/2      -6.759338     2     4    core     -
          Al     5  13   2  p  1/2      -4.002531
          Al     5  13   2  p  3/2      -3.970192     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638109     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149827     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705555
          Ti     6  22   2  p  3/2     -31.282560     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045445     2     2    core     -
          V      7  23   2  s  1/2     -43.001104     2     4    core     -
          V      7  23   2  p  1/2     -36.125420
          V      7  23   2  p  3/2     -35.605129     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213121     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057895     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746163
          Cr     8  24   2  p  3/2     -40.112567     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496550     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465916
          Cr     8  24   3  p  3/2      -2.389164     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    -109.39594307      -345273.069    -0.997
   1   1s1/2  1/2  -1   2    -109.39594209       345273.069     0.997
                                                     -0.001     0.000

   1   2s1/2 -1/2  -1  12      -6.75692275       -23342.784    -1.000
   1   2s1/2  1/2  -1   2      -6.75692178        23342.783     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96775283        -3545.238    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775247        -1181.779    -0.333
   1   2p1/2 -1/2   1   6      -4.00008777        -6007.437     0.333
   1   2p3/2  1/2  -2   6      -3.96775211         1181.713     0.333
   1   2p1/2  1/2   1   2      -4.00008813         6007.504    -0.333
   1   2p3/2  3/2  -2   2      -3.96775175         3545.238     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    -355.63484400     -1761354.800    -0.992
   2   1s1/2  1/2  -1   1    -355.63484428      1761354.799     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14627024      -154129.407    -0.999
   2   2s1/2  1/2  -1   2     -38.14626908       154129.414     0.999
                                                      0.007    -0.000

   2   2p3/2 -3/2  -2  10     -31.27903354       -25846.229    -0.998
   2   2p3/2 -1/2  -2   3     -31.27903328        -8615.423    -0.333
   2   2p1/2 -1/2   1   6     -31.70202908       -45067.665     0.332
   2   2p3/2  1/2  -2   2     -31.27903302         8615.397     0.333
   2   2p1/2  1/2   1   2     -31.70202934        45067.691    -0.332
   2   2p3/2  3/2  -2   1     -31.27903276        25846.230     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107493       -21236.626    -1.000
   2   3s1/2  1/2  -1   2      -3.38107289        21236.616     1.000
                                                     -0.010     0.000

   2   3p3/2 -3/2  -2  14      -1.64830806        -2969.935    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830759         -990.002    -0.333
   2   3p1/2 -1/2   1   5      -1.69647703        -5193.171     0.333
   2   3p3/2  1/2  -2   2      -1.64830713          989.954     0.333
   2   3p1/2  1/2   1   2      -1.69647751         5193.222    -0.333
   2   3p3/2  3/2  -2   2      -1.64830666         2969.932     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: -0.00000009

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04226529     -2023733.453    -0.991
   3   1s1/2  1/2  -1   1    -392.04226538      2023733.464     0.991
                                                      0.011    -0.000

   3   2s1/2 -1/2  -1   7     -42.99788435      -180157.737    -0.998
   3   2s1/2  1/2  -1   3     -42.99778798       180158.271     0.998
                                                      0.534    -0.000

   3   2p3/2 -3/2  -2   9     -35.60190988       -30276.010    -0.998
   3   2p3/2 -1/2  -2   3     -35.60188466       -10093.248    -0.333
   3   2p1/2 -1/2   1   5     -36.12215098       -53012.215     0.332
   3   2p3/2  1/2  -2   3     -35.60185945        10090.789     0.333
   3   2p1/2  1/2   1   3     -36.12217566        53014.582    -0.332
   3   2p3/2  3/2  -2   2     -35.60183424        30276.101     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94314184       -25399.132    -1.000
   3   3s1/2  1/2  -1   3      -3.94289223        25398.958     1.000
                                                     -0.174     0.000

   3   3p3/2 -3/2  -2  14      -2.02501488        -3601.940    -1.000
   3   3p3/2 -1/2  -2   4      -2.02493341        -1204.676    -0.330
   3   3p1/2 -1/2   1   5      -2.08633779        -6322.635     0.330
   3   3p3/2  1/2  -2   3      -2.02485215         1196.649     0.337
   3   3p1/2  1/2   1   3      -2.08641931         6330.703    -0.337
   3   3p3/2  3/2  -2   3      -2.02477110         3601.898     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.369
                                      (S)             0.371
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000064

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21100972     -2312160.699    -0.990
   4   1s1/2  1/2  -1   2    -430.21100736      2312160.769     0.990
                                                      0.070    -0.000

   4   2s1/2 -1/2  -1   7     -48.05611336      -209108.548    -0.998
   4   2s1/2  1/2  -1   3     -48.05568606       209110.927     0.998
                                                      2.379    -0.000

   4   2p3/2 -3/2  -2   9     -40.11073108       -35186.483    -0.998
   4   2p3/2 -1/2  -2   3     -40.11061944       -11734.095    -0.332
   4   2p1/2 -1/2   1   5     -40.74410505       -61878.368     0.331
   4   2p3/2  1/2  -2   3     -40.11050784        11723.703     0.333
   4   2p1/2  1/2   1   3     -40.74421418        61888.352    -0.332
   4   2p3/2  3/2  -2   3     -40.11039628        35186.885     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49530214       -29945.834    -1.000
   4   3s1/2  1/2  -1   3      -4.49429922        29944.800     1.000
                                                     -1.034     0.000

   4   3p3/2 -3/2  -2  14      -2.38800178        -4285.984    -1.000
   4   3p3/2 -1/2  -2   4      -2.38767412        -1444.224    -0.322
   4   3p1/2 -1/2   1   5      -2.46409444        -7549.065     0.322
   4   3p3/2  1/2  -2   3      -2.38734925         1413.590     0.344
   4   3p1/2  1/2   1   3      -2.46442080         7579.933    -0.344
   4   3p3/2  3/2  -2   3      -2.38702711         4285.750     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.408
                                      (S)             1.415
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000106

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39919660      -345273.563    -0.997
   5   1s1/2  1/2  -1   2    -109.39919817       345273.563     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.75933694       -23344.557    -1.000
   5   2s1/2  1/2  -1   2      -6.75933856        23344.558     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019063        -3545.662    -1.000
   5   2p3/2 -1/2  -2   4      -3.97019125        -1181.830    -0.333
   5   2p1/2 -1/2   1   5      -4.00253171        -6008.240     0.333
   5   2p3/2  1/2  -2   6      -3.97019188         1181.945     0.333
   5   2p1/2  1/2   1   2      -4.00253108         6008.125    -0.333
   5   2p3/2  3/2  -2   2      -3.97019250         3545.662     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    -355.63810960     -1761354.562    -0.992
   6   1s1/2  1/2  -1   1    -355.63810897      1761354.564     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.14982255      -154129.294    -0.999
   6   2s1/2  1/2  -1   2     -38.14983233       154129.237     0.999
                                                     -0.057     0.000

   6   2p3/2 -3/2  -2  10     -31.28255664       -25846.158    -0.998
   6   2p3/2 -1/2  -2   3     -31.28255912        -8615.258    -0.333
   6   2p1/2 -1/2   1   5     -31.70555610       -45067.663     0.332
   6   2p3/2  1/2  -2   7     -31.28256160         8615.511     0.333
   6   2p1/2  1/2   1   2     -31.70555367        45067.419    -0.332
   6   2p3/2  3/2  -2   2     -31.28256408        25846.148     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38373540       -21241.461    -1.000
   6   3s1/2  1/2  -1   3      -3.38376326        21241.476     1.000
                                                      0.015    -0.000

   6   3p3/2 -3/2  -2  14      -1.65071900        -2971.043    -1.000
   6   3p3/2 -1/2  -2   3      -1.65072798         -989.883    -0.334
   6   3p1/2 -1/2   1   5      -1.69892957        -5195.560     0.334
   6   3p3/2  1/2  -2   3      -1.65073695          990.815     0.333
   6   3p1/2  1/2   1   3      -1.69892057         5194.623    -0.333
   6   3p3/2  3/2  -2   3      -1.65074593         2971.048     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.039
                                      (S)            -0.039
  *********************************************************


          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   6    -392.04544489     -2023733.494    -0.991
   7   1s1/2  1/2  -1   1    -392.04544493      2023733.489     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.00108135      -180158.150    -0.998
   7   2s1/2  1/2  -1   2     -43.00112739       180157.897     0.998
                                                     -0.253     0.000

   7   2p3/2 -3/2  -2   9     -35.60511122       -30276.058    -0.998
   7   2p3/2 -1/2  -2   4     -35.60512326       -10091.425    -0.333
   7   2p1/2 -1/2   1   5     -36.12542602       -53013.930     0.332
   7   2p3/2  1/2  -2   3     -35.60513531        10092.600     0.333
   7   2p1/2  1/2   1   2     -36.12541423        53012.798    -0.332
   7   2p3/2  3/2  -2   2     -35.60514736        30276.015     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94563532       -25402.711    -1.000
   7   3s1/2  1/2  -1   3      -3.94575410        25402.793     1.000
                                                      0.082    -0.000

   7   3p3/2 -3/2  -2  14      -2.02733690        -3602.807    -1.000
   7   3p3/2 -1/2  -2   3      -2.02737549        -1199.036    -0.335
   7   3p1/2 -1/2   1   5      -2.08891806        -6330.134     0.335
   7   3p3/2  1/2  -2   3      -2.02741413         1202.853     0.332
   7   3p1/2  1/2   1   3      -2.08887930         6326.298    -0.331
   7   3p3/2  3/2  -2   3      -2.02745282         3602.827     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.175
                                      (S)            -0.176
  *********************************************************


          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    -430.21312006     -2312161.136    -0.990
   8   1s1/2  1/2  -1   2    -430.21312249      2312161.065     0.990
                                                     -0.071     0.000

   8   2s1/2 -1/2  -1   7     -48.05767556      -209111.130    -0.998
   8   2s1/2  1/2  -1   3     -48.05811362       209108.691     0.998
                                                     -2.439     0.000

   8   2p3/2 -3/2  -2   9     -40.11239505       -35186.932    -0.998
   8   2p3/2 -1/2  -2   3     -40.11250942       -11723.586    -0.333
   8   2p1/2 -1/2   1   5     -40.74621941       -61888.551     0.332
   8   2p3/2  1/2  -2   3     -40.11262383        11734.240     0.332
   8   2p1/2  1/2   1   3     -40.74610753        61878.316    -0.331
   8   2p3/2  3/2  -2   3     -40.11273827        35186.520     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49603614       -29946.786    -1.000
   8   3s1/2  1/2  -1   3      -4.49706435        29947.845     1.000
                                                      1.059    -0.000

   8   3p3/2 -3/2  -2  14      -2.38866448        -4286.275    -1.000
   8   3p3/2 -1/2  -2   4      -2.38899468        -1413.394    -0.345
   8   3p1/2 -1/2   1   5      -2.46608620        -7581.200     0.345
   8   3p3/2  1/2  -2   3      -2.38932774         1444.800     0.322
   8   3p1/2  1/2   1   3      -2.46575161         7549.555    -0.321
   8   3p3/2  3/2  -2   3      -2.38966375         4286.514     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.444
                                      (S)            -1.450
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000106


 *******************************************************************************
                                <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       -0.0318342798
                  INT       -0.0318342798     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000018711
                  INT       -0.0000018711     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000608
                  INT        0.0000000608     RAT   1.0000000001
 IT   2  charge   DNS       -0.0392968495
                  INT       -0.0392968495     RAT   1.0000000000
 IT   2  spin     DNS        0.0000208723
                  INT        0.0000208723     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000040375
                  INT       -0.0000040375     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932595
                  INT       -0.0197932595     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001600718
                  INT       -0.0001600718     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000064119
                  INT        0.0000064119     RAT   1.0000000000
 IT   4  charge   DNS        0.0014215468
                  INT        0.0014215468     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004039874
                  INT       -0.0004039874     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000051143
                  INT        0.0000051143     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007467
                  INT       -0.0320007467     RAT   1.0000000000
 IT   5  spin     DNS        0.0000001106
                  INT        0.0000001106     RAT   0.9999999998
 IT   5  orbital  DNS       -0.0000000881
                  INT       -0.0000000881     RAT   1.0000000000
 IT   6  charge   DNS       -0.0420112609
                  INT       -0.0420112609     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000223064
                  INT       -0.0000223064     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000038318
                  INT        0.0000038318     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251659264
                  INT       -0.0251659264     RAT   1.0000000000
 IT   7  spin     DNS        0.0001122380
                  INT        0.0001122380     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000041162
                  INT       -0.0000041162     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039392470
                  INT       -0.0039392470     RAT   1.0000000000
 IT   8  spin     DNS        0.0004402100
                  INT        0.0004402100     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000076988
                  INT       -0.0000076988     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999975095
 <SCF>:     TOTDOSEF    33.7342112868  TOTDOSEFX   33.7342112868

 <CHRDNS>:  TOTNOS       8.9999975095  DQ          -0.0000024905
 <CHRDNS>:  TOTDOS      33.7342112868  TOTDOSX     33.7342112868


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000249 els.
 E_F CORRECTION      0.00000007
 NEW FERMI ENERGY    0.69784495


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0001  -0.0000   0.00000  0.00000    -0.12 s     -0.00
  p    1.7508   1.5391    0.0002  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d    1.8096   0.3404    0.0010   0.0001  -0.00011 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0003   0.0000  -0.00003  0.00000   -0.00
 sum   4.1415   2.9884    0.0013   0.0001  -0.00010 -0.00000    -0.13 v+c   -0.13
 E_band         1.28203460 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0002  -0.0000   0.00000  0.00000    -0.03 s     -0.00
  p    2.7370   0.6866   -0.0008   0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d   15.2117   2.5969   -0.0284  -0.0001   0.00131 -0.00002    -0.00 cor   -0.00
  f    0.4132   0.0671    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  18.5898   3.9108   -0.0291   0.0000   0.00131 -0.00002    -0.04 v+c   -0.04
 E_band         2.19093533 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0001   0.00000  0.00000    -0.30 s      0.37
  p    2.5968   0.7500   -0.0005  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6440   3.5881   -0.0293  -0.0034   0.00065  0.00006     0.03 cor    0.37
  f    0.3968   0.0639    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  21.8620   5.0040   -0.0296  -0.0035   0.00065  0.00006    -0.28 v+c    0.09
 E_band         2.83924668 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0002   0.00000  0.00000    -0.92 s      1.41
  p    2.5595   0.7869   -0.0002  -0.0002   0.00002 -0.00000     0.00 ns    -0.01
  d   19.9869   4.6037    0.0213  -0.0134  -0.00494  0.00014     0.11 cor    1.41
  f    0.3813   0.0610    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  23.1540   6.0846    0.0213  -0.0137  -0.00494  0.00014    -0.81 v+c    0.60
 E_band         3.48417453 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0000  -0.00000 -0.00000     0.15 s      0.00
  p    1.7381   1.5400    0.0004   0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0007  -0.0001   0.00013  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum   4.2169   2.9948   -0.0003  -0.0001   0.00013  0.00000     0.15 v+c    0.15
 E_band         1.27902169 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0002   0.0000  -0.00000 -0.00000     0.08 s     -0.04
  p    2.6450   0.6959    0.0014  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   14.5035   2.5954    0.0271   0.0003  -0.00114  0.00002     0.00 cor   -0.04
  f    0.4141   0.0674   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum  17.7980   3.9170    0.0285   0.0002  -0.00114  0.00002     0.08 v+c    0.05
 E_band         2.18370789 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0002   0.0000  -0.00000 -0.00000     0.19 s     -0.18
  p    2.5155   0.7582    0.0012  -0.0000  -0.00003  0.00000     0.00 ns     0.00
  d   18.4384   3.5874    0.0325   0.0021  -0.00100 -0.00003    -0.02 cor   -0.18
  f    0.3975   0.0643   -0.0002  -0.0000   0.00003 -0.00000    0.00
 sum  21.5844   5.0098    0.0338   0.0021  -0.00100 -0.00003     0.18 v+c    0.00
 E_band         2.83087047 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0002   0.0002  -0.00000 -0.00000     0.95 s     -1.45
  p    2.4850   0.7937    0.0009   0.0002  -0.00002  0.00000    -0.00 ns     0.01
  d   20.5772   4.6051   -0.0106   0.0142   0.00520 -0.00015    -0.12 cor   -1.44
  f    0.3819   0.0614   -0.0002  -0.0000   0.00003 -0.00000    0.00
 sum  23.6800   6.0905   -0.0097   0.0144   0.00520 -0.00015     0.83 v+c   -0.61
 E_band         3.47789042 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7342   9.0000            -0.0002            0.00000
 E_band         4.89185646 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384958493789     
 <SCF>:   QEL    21.910818788557958     
 <SCF>:   QEL    23.004043984410625     
 <SCF>:   QEL    24.084589068031239     
 <SCF>:   QEL    12.994824265135103     
 <SCF>:   QEL    21.917049115282889     
 <SCF>:   QEL    23.009828965113197     
 <SCF>:   QEL    24.090487691516302     

          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  12.98838  -0.01162  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918   0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459   0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818131

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.5435D-05     B =  8.8255D-06
     rms-error for type  2:  V =  4.0096D-05     B =  3.8091D-05
     rms-error for type  3:  V =  1.2030D-05     B =  7.6597D-05
     rms-error for type  4:  V =  3.9268D-05     B =  1.0644D-04
     rms-error for type  5:  V =  2.1871D-05     B =  5.1686D-06
     rms-error for type  6:  V =  4.0978D-05     B =  3.9944D-05
     rms-error for type  7:  V =  2.1957D-05     B =  6.2141D-05
     rms-error for type  8:  V =  3.3898D-05     B =  5.1855D-05
     iter.  52     average:  V =  4.0978D-05     B =  1.0644D-04

     execution time for last iteration        11.099 sec


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


 *******************************************************************************
  52 ERR 0.410E-04 0.106E-03 EF  0.69784  0.00000 D  33.734 M  -0.0002   0.0000
     ETOT      -3090.29818131    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  =  -1.648

          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    -109.395942     2     2    core     -
          Al     1  13   2  s  1/2      -6.756922     2     4    core     -
          Al     1  13   2  p  1/2      -4.000088
          Al     1  13   2  p  3/2      -3.967752     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634842     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146269     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702028
          Ti     2  22   2  p  3/2     -31.279032     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381074     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042264     2     2    core     -
          V      3  23   2  s  1/2     -42.997836     2     4    core     -
          V      3  23   2  p  1/2     -36.122163
          V      3  23   2  p  3/2     -35.601872     6    10    core     -
          V      3  23   3  s  1/2      -3.943017     2    12    core     -
          V      3  23   3  p  1/2      -2.086378
          V      3  23   3  p  3/2      -2.024893     6    18    core     -

          Cr     4  24   1  s  1/2    -430.211006     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055899     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744158
          Cr     4  24   2  p  3/2     -40.110563     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494801     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464255
          Cr     4  24   3  p  3/2      -2.387514     6    18    core     -

          Al     5  13   1  s  1/2    -109.399197     2     2    core     -
          Al     5  13   2  s  1/2      -6.759338     2     4    core     -
          Al     5  13   2  p  1/2      -4.002532
          Al     5  13   2  p  3/2      -3.970192     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638107     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149827     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705554
          Ti     6  22   2  p  3/2     -31.282559     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045444     2     2    core     -
          V      7  23   2  s  1/2     -43.001104     2     4    core     -
          V      7  23   2  p  1/2     -36.125420
          V      7  23   2  p  3/2     -35.605129     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213119     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057894     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746162
          Cr     8  24   2  p  3/2     -40.112565     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496550     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465916
          Cr     8  24   3  p  3/2      -2.389164     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    -109.39594284      -345273.069    -0.997
   1   1s1/2  1/2  -1   2    -109.39594184       345273.068     0.997
                                                     -0.001     0.000

   1   2s1/2 -1/2  -1  12      -6.75692284       -23342.784    -1.000
   1   2s1/2  1/2  -1   2      -6.75692185        23342.783     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96775292        -3545.238    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775254        -1181.780    -0.333
   1   2p1/2 -1/2   1   6      -4.00008784        -6007.436     0.333
   1   2p3/2  1/2  -2   6      -3.96775217         1181.712     0.333
   1   2p1/2  1/2   1   2      -4.00008821         6007.505    -0.333
   1   2p3/2  3/2  -2   2      -3.96775180         3545.238     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    -355.63484182     -1761354.799    -0.992
   2   1s1/2  1/2  -1   1    -355.63484210      1761354.797     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14626931      -154129.404    -0.999
   2   2s1/2  1/2  -1   2     -38.14626784       154129.413     0.999
                                                      0.009    -0.000

   2   2p3/2 -3/2  -2  10     -31.27903245       -25846.229    -0.998
   2   2p3/2 -1/2  -2   3     -31.27903211        -8615.427    -0.333
   2   2p1/2 -1/2   1   5     -31.70202782       -45067.661     0.332
   2   2p3/2  1/2  -2   2     -31.27903177         8615.392     0.333
   2   2p1/2  1/2   1   2     -31.70202816        45067.694    -0.332
   2   2p3/2  3/2  -2   2     -31.27903143        25846.230     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107528       -21236.625    -1.000
   2   3s1/2  1/2  -1   2      -3.38107231        21236.615     1.000
                                                     -0.010     0.000

   2   3p3/2 -3/2  -2  14      -1.64830843        -2969.935    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830766         -990.018    -0.333
   2   3p1/2 -1/2   1   5      -1.69647679        -5193.154     0.333
   2   3p3/2  1/2  -2   2      -1.64830689          989.938     0.333
   2   3p1/2  1/2   1   2      -1.69647758         5193.238    -0.333
   2   3p3/2  3/2  -2   2      -1.64830612         2969.932     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: -0.00000009

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04226415     -2023733.452    -0.991
   3   1s1/2  1/2  -1   1    -392.04226423      2023733.463     0.991
                                                      0.011    -0.000

   3   2s1/2 -1/2  -1   7     -42.99788328      -180157.739    -0.998
   3   2s1/2  1/2  -1   3     -42.99778826       180158.265     0.998
                                                      0.526    -0.000

   3   2p3/2 -3/2  -2   9     -35.60190887       -30276.011    -0.998
   3   2p3/2 -1/2  -2   3     -35.60188401       -10093.231    -0.333
   3   2p1/2 -1/2   1   5     -36.12215067       -53012.231     0.332
   3   2p3/2  1/2  -2   3     -35.60185915        10090.806     0.333
   3   2p1/2  1/2   1   3     -36.12217500        53014.565    -0.332
   3   2p3/2  3/2  -2   2     -35.60183429        30276.100     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94314018       -25399.131    -1.000
   3   3s1/2  1/2  -1   3      -3.94289406        25398.959     1.000
                                                     -0.172     0.000

   3   3p3/2 -3/2  -2  14      -2.02501326        -3601.939    -1.000
   3   3p3/2 -1/2  -2   4      -2.02493292        -1204.620    -0.330
   3   3p1/2 -1/2   1   5      -2.08633843        -6322.692     0.330
   3   3p3/2  1/2  -2   3      -2.02485280         1196.705     0.337
   3   3p1/2  1/2   1   3      -2.08641881         6330.647    -0.337
   3   3p3/2  3/2  -2   3      -2.02477288         3601.898     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.364
                                      (S)             0.365
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000063

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21100722     -2312160.697    -0.990
   4   1s1/2  1/2  -1   2    -430.21100488      2312160.766     0.990
                                                      0.069    -0.000

   4   2s1/2 -1/2  -1   7     -48.05611107      -209108.552    -0.998
   4   2s1/2  1/2  -1   3     -48.05568644       209110.916     0.998
                                                      2.364    -0.000

   4   2p3/2 -3/2  -2   9     -40.11072889       -35186.484    -0.998
   4   2p3/2 -1/2  -2   3     -40.11061795       -11734.062    -0.332
   4   2p1/2 -1/2   1   5     -40.74410423       -61878.398     0.331
   4   2p3/2  1/2  -2   3     -40.11050705        11723.735     0.333
   4   2p1/2  1/2   1   3     -40.74421268        61888.320    -0.332
   4   2p3/2  3/2  -2   3     -40.11039619        35186.883     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49529910       -29945.830    -1.000
   4   3s1/2  1/2  -1   3      -4.49430239        29944.803     1.000
                                                     -1.027     0.000

   4   3p3/2 -3/2  -2  14      -2.38799882        -4285.983    -1.000
   4   3p3/2 -1/2  -2   4      -2.38767320        -1444.126    -0.322
   4   3p1/2 -1/2   1   5      -2.46409546        -7549.164     0.322
   4   3p3/2  1/2  -2   3      -2.38735034         1413.681     0.344
   4   3p1/2  1/2   1   3      -2.46441980         7579.841    -0.344
   4   3p3/2  3/2  -2   3      -2.38703017         4285.751     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.400
                                      (S)             1.406
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000106

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39919658      -345273.563    -0.997
   5   1s1/2  1/2  -1   2    -109.39919812       345273.563     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.75933715       -23344.556    -1.000
   5   2s1/2  1/2  -1   2      -6.75933874        23344.558     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019084        -3545.662    -1.000
   5   2p3/2 -1/2  -2   4      -3.97019145        -1181.832    -0.333
   5   2p1/2 -1/2   1   5      -4.00253189        -6008.238     0.333
   5   2p3/2  1/2  -2   6      -3.97019206         1181.943     0.333
   5   2p1/2  1/2   1   2      -4.00253128         6008.126    -0.333
   5   2p3/2  3/2  -2   2      -3.97019267         3545.662     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    -355.63810760     -1761354.560    -0.992
   6   1s1/2  1/2  -1   1    -355.63810698      1761354.563     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.14982184      -154129.290    -0.999
   6   2s1/2  1/2  -1   2     -38.14983119       154129.236     0.999
                                                     -0.055     0.000

   6   2p3/2 -3/2  -2  10     -31.28255576       -25846.158    -0.998
   6   2p3/2 -1/2  -2   3     -31.28255813        -8615.263    -0.333
   6   2p1/2 -1/2   1   5     -31.70555499       -45067.657     0.332
   6   2p3/2  1/2  -2   7     -31.28256050         8615.505     0.333
   6   2p1/2  1/2   1   2     -31.70555268        45067.424    -0.332
   6   2p3/2  3/2  -2   2     -31.28256286        25846.148     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38373599       -21241.460    -1.000
   6   3s1/2  1/2  -1   3      -3.38376255        21241.475     1.000
                                                      0.015    -0.000

   6   3p3/2 -3/2  -2  14      -1.65071961        -2971.043    -1.000
   6   3p3/2 -1/2  -2   3      -1.65072815         -989.905    -0.334
   6   3p1/2 -1/2   1   5      -1.69892932        -5195.538     0.334
   6   3p3/2  1/2  -2   3      -1.65073670          990.793     0.333
   6   3p1/2  1/2   1   3      -1.69892074         5194.645    -0.333
   6   3p3/2  3/2  -2   3      -1.65074526         2971.047     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.036
                                      (S)            -0.037
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04544372     -2023733.493    -0.991
   7   1s1/2  1/2  -1   1    -392.04544375      2023733.488     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.00108041      -180158.151    -0.998
   7   2s1/2  1/2  -1   2     -43.00112754       180157.892     0.998
                                                     -0.259     0.000

   7   2p3/2 -3/2  -2   9     -35.60511030       -30276.059    -0.998
   7   2p3/2 -1/2  -2   4     -35.60512264       -10091.411    -0.333
   7   2p1/2 -1/2   1   5     -36.12542567       -53013.942     0.332
   7   2p3/2  1/2  -2   3     -35.60513497        10092.614     0.333
   7   2p1/2  1/2   1   3     -36.12541360        53012.784    -0.332
   7   2p3/2  3/2  -2   2     -35.60514730        30276.015     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94563397       -25402.710    -1.000
   7   3s1/2  1/2  -1   3      -3.94575557        25402.794     1.000
                                                      0.084    -0.000

   7   3p3/2 -3/2  -2  14      -2.02733557        -3602.807    -1.000
   7   3p3/2 -1/2  -2   3      -2.02737508        -1198.991    -0.335
   7   3p1/2 -1/2   1   5      -2.08891857        -6330.179     0.335
   7   3p3/2  1/2  -2   3      -2.02741464         1202.898     0.331
   7   3p1/2  1/2   1   3      -2.08887889         6326.252    -0.331
   7   3p3/2  3/2  -2   3      -2.02745424         3602.828     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.179
                                      (S)            -0.180
  *********************************************************


          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    -430.21311747     -2312161.134    -0.990
   8   1s1/2  1/2  -1   2    -430.21311989      2312161.063     0.990
                                                     -0.071     0.000

   8   2s1/2 -1/2  -1   7     -48.05767512      -209111.123    -0.998
   8   2s1/2  1/2  -1   3     -48.05811206       209108.691     0.998
                                                     -2.432     0.000

   8   2p3/2 -3/2  -2   9     -40.11239431       -35186.931    -0.998
   8   2p3/2 -1/2  -2   3     -40.11250838       -11723.600    -0.333
   8   2p1/2 -1/2   1   5     -40.74621806       -61888.537     0.332
   8   2p3/2  1/2  -2   3     -40.11262249        11734.226     0.332
   8   2p1/2  1/2   1   3     -40.74610647        61878.328    -0.331
   8   2p3/2  3/2  -2   3     -40.11273664        35186.520     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49603756       -29946.786    -1.000
   8   3s1/2  1/2  -1   3      -4.49706305        29947.843     1.000
                                                      1.057    -0.000

   8   3p3/2 -3/2  -2  14      -2.38866586        -4286.275    -1.000
   8   3p3/2 -1/2  -2   4      -2.38899519        -1413.434    -0.345
   8   3p1/2 -1/2   1   5      -2.46608578        -7581.160     0.344
   8   3p3/2  1/2  -2   3      -2.38932736         1444.757     0.322
   8   3p1/2  1/2   1   3      -2.46575208         7549.598    -0.321
   8   3p3/2  3/2  -2   3      -2.38966247         4286.514     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.440
                                      (S)            -1.446
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000106


 *******************************************************************************
                                <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       -0.0318342884
                  INT       -0.0318342884     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000019015
                  INT       -0.0000019015     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000625
                  INT        0.0000000625     RAT   1.0000000003
 IT   2  charge   DNS       -0.0392967753
                  INT       -0.0392967753     RAT   1.0000000000
 IT   2  spin     DNS        0.0000205610
                  INT        0.0000205610     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000040366
                  INT       -0.0000040366     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932156
                  INT       -0.0197932156     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001590955
                  INT       -0.0001590955     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000063320
                  INT        0.0000063320     RAT   1.0000000000
 IT   4  charge   DNS        0.0014215464
                  INT        0.0014215464     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004023490
                  INT       -0.0004023490     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000050707
                  INT        0.0000050707     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007547
                  INT       -0.0320007547     RAT   1.0000000000
 IT   5  spin     DNS        0.0000000786
                  INT        0.0000000786     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000862
                  INT       -0.0000000862     RAT   0.9999999994
 IT   6  charge   DNS       -0.0420111973
                  INT       -0.0420111973     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000225157
                  INT       -0.0000225157     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000038057
                  INT        0.0000038057     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251659058
                  INT       -0.0251659058     RAT   1.0000000000
 IT   7  spin     DNS        0.0001122086
                  INT        0.0001122086     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000041614
                  INT       -0.0000041614     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039392617
                  INT       -0.0039392617     RAT   1.0000000000
 IT   8  spin     DNS        0.0004382296
                  INT        0.0004382296     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000076932
                  INT       -0.0000076932     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000013965
 <SCF>:     TOTDOSEF    33.7341800524  TOTDOSEFX   33.7341800524

 <CHRDNS>:  TOTNOS       9.0000013965  DQ           0.0000013965
 <CHRDNS>:  TOTDOS      33.7341800524  TOTDOSX     33.7341800524


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000140 els.
 E_F CORRECTION     -0.00000004
 NEW FERMI ENERGY    0.69784491


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0001  -0.0000   0.00000  0.00000    -0.12 s     -0.00
  p    1.7508   1.5391    0.0002  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d    1.8096   0.3404    0.0010   0.0001  -0.00011 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0003   0.0000  -0.00003  0.00000   -0.00
 sum   4.1415   2.9884    0.0013   0.0001  -0.00011 -0.00000    -0.13 v+c   -0.13
 E_band         1.28203449 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0002  -0.0000   0.00000  0.00000    -0.03 s     -0.00
  p    2.7370   0.6866   -0.0008   0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d   15.2116   2.5969   -0.0283  -0.0001   0.00131 -0.00002    -0.00 cor   -0.00
  f    0.4132   0.0671    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  18.5898   3.9108   -0.0290  -0.0000   0.00130 -0.00002    -0.04 v+c   -0.05
 E_band         2.19093517 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0001   0.00000  0.00000    -0.30 s      0.37
  p    2.5968   0.7500   -0.0005  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6440   3.5881   -0.0292  -0.0034   0.00065  0.00006     0.03 cor    0.36
  f    0.3968   0.0639    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  21.8620   5.0040   -0.0296  -0.0034   0.00065  0.00006    -0.27 v+c    0.09
 E_band         2.83924673 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0002   0.00000  0.00000    -0.91 s      1.41
  p    2.5595   0.7869   -0.0002  -0.0002   0.00002 -0.00000     0.00 ns    -0.01
  d   19.9869   4.6037    0.0211  -0.0134  -0.00491  0.00014     0.11 cor    1.40
  f    0.3813   0.0610    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  23.1539   6.0846    0.0211  -0.0137  -0.00491  0.00014    -0.80 v+c    0.60
 E_band         3.48417436 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0000  -0.00000 -0.00000     0.15 s      0.00
  p    1.7381   1.5400    0.0004   0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0007  -0.0001   0.00013  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum   4.2169   2.9948   -0.0003  -0.0001   0.00013  0.00000     0.15 v+c    0.15
 E_band         1.27902164 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0002   0.0000  -0.00000 -0.00000     0.07 s     -0.04
  p    2.6450   0.6959    0.0013  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   14.5035   2.5954    0.0269   0.0003  -0.00113  0.00002     0.00 cor   -0.04
  f    0.4141   0.0674   -0.0002  -0.0001   0.00003 -0.00000    0.00
 sum  17.7980   3.9170    0.0283   0.0002  -0.00113  0.00002     0.08 v+c    0.05
 E_band         2.18370789 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0002   0.0000  -0.00000 -0.00000     0.19 s     -0.18
  p    2.5155   0.7582    0.0012  -0.0000  -0.00003  0.00000     0.00 ns     0.00
  d   18.4384   3.5874    0.0323   0.0021  -0.00098 -0.00003    -0.02 cor   -0.18
  f    0.3975   0.0643   -0.0002  -0.0000   0.00003 -0.00000    0.00
 sum  21.5844   5.0098    0.0335   0.0021  -0.00099 -0.00003     0.18 v+c   -0.00
 E_band         2.83087012 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0002   0.0002  -0.00000 -0.00000     0.95 s     -1.45
  p    2.4850   0.7937    0.0008   0.0002  -0.00002  0.00000    -0.00 ns     0.01
  d   20.5772   4.6051   -0.0106   0.0141   0.00519 -0.00015    -0.12 cor   -1.44
  f    0.3819   0.0614   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  23.6800   6.0905   -0.0097   0.0144   0.00519 -0.00015     0.83 v+c   -0.61
 E_band         3.47789018 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7342   9.0000            -0.0001            0.00000
 E_band         4.89185620 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384951169019     
 <SCF>:   QEL    21.910818833597606     
 <SCF>:   QEL    23.004044314689317     
 <SCF>:   QEL    24.084588875076705     
 <SCF>:   QEL    12.994824493372791     
 <SCF>:   QEL    21.917049417567299     
 <SCF>:   QEL    23.009828545677657     
 <SCF>:   QEL    24.090487421034805     

          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  12.98838  -0.01162  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918   0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404   0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818132

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.5493D-05     B =  8.1349D-06
     rms-error for type  2:  V =  3.7966D-05     B =  3.5684D-05
     rms-error for type  3:  V =  1.0463D-05     B =  7.3155D-05
     rms-error for type  4:  V =  3.5105D-05     B =  1.0579D-04
     rms-error for type  5:  V =  1.9152D-05     B =  4.9885D-06
     rms-error for type  6:  V =  3.5306D-05     B =  3.6896D-05
     rms-error for type  7:  V =  1.7222D-05     B =  5.7839D-05
     rms-error for type  8:  V =  2.9766D-05     B =  5.1720D-05
     iter.  53     average:  V =  3.7966D-05     B =  1.0579D-04

     execution time for last iteration        11.108 sec


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


 *******************************************************************************
  53 ERR 0.380E-04 0.106E-03 EF  0.69784 -0.00000 D  33.734 M  -0.0001   0.0000
     ETOT      -3090.29818132    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  =  -1.648

          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    -109.395938     2     2    core     -
          Al     1  13   2  s  1/2      -6.756923     2     4    core     -
          Al     1  13   2  p  1/2      -4.000088
          Al     1  13   2  p  3/2      -3.967753     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634816     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146255     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702013
          Ti     2  22   2  p  3/2     -31.279017     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381072     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696476
          Ti     2  22   3  p  3/2      -1.648306     6    18    core     -

          V      3  23   1  s  1/2    -392.042249     2     2    core     -
          V      3  23   2  s  1/2     -42.997830     2     4    core     -
          V      3  23   2  p  1/2     -36.122156
          V      3  23   2  p  3/2     -35.601865     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210975     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055886     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744143
          Cr     4  24   2  p  3/2     -40.110548     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494801     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464255
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399196     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638083     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149815     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705541
          Ti     6  22   2  p  3/2     -31.282546     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383748     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698924
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045429     2     2    core     -
          V      7  23   2  s  1/2     -43.001099     2     4    core     -
          V      7  23   2  p  1/2     -36.125413
          V      7  23   2  p  3/2     -35.605122     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213087     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057880     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746147
          Cr     8  24   2  p  3/2     -40.112550     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465916
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593907      -345273.063    -0.997
   1   1s1/2  1/2  -1   2    -109.39593785       345273.063     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692357       -23342.782    -1.000
   1   2s1/2  1/2  -1   2      -6.75692232        23342.781     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96775352        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775304        -1181.790    -0.333
   1   2p1/2 -1/2   1   5      -4.00008822        -6007.426     0.333
   1   2p3/2  1/2  -2   6      -3.96775256         1181.702     0.333
   1   2p1/2  1/2   1   2      -4.00008870         6007.514    -0.333
   1   2p3/2  3/2  -2   2      -3.96775208         3545.237     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    -355.63481547     -1761354.782    -0.992
   2   1s1/2  1/2  -1   1    -355.63481578      1761354.781     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14625774      -154129.367    -0.999
   2   2s1/2  1/2  -1   2     -38.14625294       154129.395     0.999
                                                      0.028    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901901       -25846.221    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901779        -8615.470    -0.333
   2   2p1/2 -1/2   1   5     -31.70201253       -45067.607     0.332
   2   2p3/2  1/2  -2   2     -31.27901658         8615.346     0.333
   2   2p1/2  1/2   1   2     -31.70201372        45067.726    -0.332
   2   2p3/2  3/2  -2   2     -31.27901536        25846.226     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107890       -21236.609    -1.000
   2   3s1/2  1/2  -1   3      -3.38106592        21236.597     1.000
                                                     -0.012     0.000

   2   3p3/2 -3/2  -2  14      -1.64831238        -2969.932    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830830         -990.189    -0.333
   2   3p1/2 -1/2   1   5      -1.69647405        -5192.976     0.333
   2   3p3/2  1/2  -2   3      -1.64830421          989.765     0.333
   2   3p1/2  1/2   1   3      -1.69647816         5193.404    -0.333
   2   3p3/2  3/2  -2   3      -1.64830013         2969.928     1.000
                                                     -0.000    -0.000

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


          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    -392.04224946     -2023733.440    -0.991
   3   1s1/2  1/2  -1   1    -392.04224945      2023733.450     0.991
                                                      0.009    -0.000

   3   2s1/2 -1/2  -1   7     -42.99787021      -180157.761    -0.998
   3   2s1/2  1/2  -1   3     -42.99778992       180158.205     0.998
                                                      0.444    -0.000

   3   2p3/2 -3/2  -2   9     -35.60189633       -30276.013    -0.998
   3   2p3/2 -1/2  -2   3     -35.60187532       -10093.042    -0.333
   3   2p1/2 -1/2   1   5     -36.12214570       -53012.404     0.332
   3   2p3/2  1/2  -2   3     -35.60185430        10090.993     0.333
   3   2p1/2  1/2   1   3     -36.12216627        53014.377    -0.332
   3   2p3/2  3/2  -2   2     -35.60183329        30276.089     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94312160       -25399.113    -1.000
   3   3s1/2  1/2  -1   3      -3.94291370        25398.969     1.000
                                                     -0.144     0.000

   3   3p3/2 -3/2  -2  14      -2.02499510        -3601.935    -1.000
   3   3p3/2 -1/2  -2   4      -2.02492726        -1203.999    -0.330
   3   3p1/2 -1/2   1   5      -2.08634509        -6323.315     0.330
   3   3p3/2  1/2  -2   3      -2.02485957         1197.312     0.336
   3   3p1/2  1/2   1   3      -2.08641299         6330.035    -0.336
   3   3p3/2  3/2  -2   3      -2.02479203         3601.901     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:  0.00000053

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21097627     -2312160.675    -0.990
   4   1s1/2  1/2  -1   2    -430.21097409      2312160.739     0.990
                                                      0.064    -0.000

   4   2s1/2 -1/2  -1   7     -48.05608354      -209108.594    -0.998
   4   2s1/2  1/2  -1   3     -48.05568862       209110.792     0.998
                                                      2.198    -0.000

   4   2p3/2 -3/2  -2   9     -40.11070235       -35186.489    -0.998
   4   2p3/2 -1/2  -2   3     -40.11059918       -11733.697    -0.332
   4   2p1/2 -1/2   1   5     -40.74409294       -61878.730     0.331
   4   2p3/2  1/2  -2   3     -40.11049604        11724.093     0.333
   4   2p1/2  1/2   1   3     -40.74419380        61887.957    -0.332
   4   2p3/2  3/2  -2   3     -40.11039293        35186.860     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.49526498       -29945.783    -1.000
   4   3s1/2  1/2  -1   3      -4.49433745        29944.833     1.000
                                                     -0.950     0.000

   4   3p3/2 -3/2  -2  14      -2.38796569        -4285.973    -1.000
   4   3p3/2 -1/2  -2   4      -2.38766278        -1443.034    -0.323
   4   3p1/2 -1/2   1   5      -2.46410669        -7550.262     0.322
   4   3p3/2  1/2  -2   3      -2.38736227         1414.697     0.344
   4   3p1/2  1/2   1   3      -2.46440857         7578.813    -0.343
   4   3p3/2  3/2  -2   3      -2.38706409         4285.758     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.307
                                      (S)             1.312
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000099

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39919490      -345273.557    -0.997
   5   1s1/2  1/2  -1   2    -109.39919611       345273.557     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.75933899       -23344.556    -1.000
   5   2s1/2  1/2  -1   2      -6.75934021        23344.557     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019263        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019309        -1181.845    -0.333
   5   2p1/2 -1/2   1   5      -4.00253338        -6008.224     0.333
   5   2p3/2  1/2  -2   6      -3.97019355         1181.930     0.333
   5   2p1/2  1/2   1   2      -4.00253292         6008.140    -0.333
   5   2p3/2  3/2  -2   2      -3.97019401         3545.662     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    -355.63808316     -1761354.544    -0.992
   6   1s1/2  1/2  -1   1    -355.63808263      1761354.547     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981258      -154129.251    -0.999
   6   2s1/2  1/2  -1   2     -38.14981722       154129.223     0.999
                                                     -0.028     0.000

   6   2p3/2 -3/2  -2  10     -31.28254452       -25846.149    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254566        -8615.324    -0.333
   6   2p1/2 -1/2   1   5     -31.70554120       -45067.586     0.332
   6   2p3/2  1/2  -2   6     -31.28254680         8615.441     0.333
   6   2p1/2  1/2   1   2     -31.70554009        45067.474    -0.332
   6   2p3/2  3/2  -2   2     -31.28254794        25846.145     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374202       -21241.448    -1.000
   6   3s1/2  1/2  -1   3      -3.38375457        21241.459     1.000
                                                      0.011    -0.000

   6   3p3/2 -3/2  -2  14      -1.65072584        -2971.040    -1.000
   6   3p3/2 -1/2  -2   3      -1.65072977         -990.143    -0.333
   6   3p1/2 -1/2   1   5      -1.69892626        -5195.293     0.333
   6   3p3/2  1/2  -2   3      -1.65073370          990.552     0.333
   6   3p1/2  1/2   1   3      -1.69892231         5194.881    -0.333
   6   3p3/2  3/2  -2   3      -1.65073764         2971.044     1.000
                                                      0.000     0.000

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


          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   6    -392.04542915     -2023733.481    -0.991
   7   1s1/2  1/2  -1   1    -392.04542908      2023733.475     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.00106919      -180158.165    -0.998
   7   2s1/2  1/2  -1   2     -43.00112808       180157.840     0.998
                                                     -0.326     0.000

   7   2p3/2 -3/2  -2   9     -35.60509929       -30276.060    -0.998
   7   2p3/2 -1/2  -2   4     -35.60511468       -10091.260    -0.333
   7   2p1/2 -1/2   1   5     -36.12542067       -53014.079     0.332
   7   2p3/2  1/2  -2   3     -35.60513008        10092.762     0.333
   7   2p1/2  1/2   1   3     -36.12540559        53012.633    -0.332
   7   2p3/2  3/2  -2   2     -35.60514548        30276.005     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94561927       -25402.696    -1.000
   7   3s1/2  1/2  -1   3      -3.94577139        25402.803     1.000
                                                      0.106    -0.000

   7   3p3/2 -3/2  -2  14      -2.02732117        -3602.804    -1.000
   7   3p3/2 -1/2  -2   3      -2.02737058        -1198.503    -0.335
   7   3p1/2 -1/2   1   5      -2.08892407        -6330.669     0.335
   7   3p3/2  1/2  -2   3      -2.02742007         1203.392     0.331
   7   3p1/2  1/2   1   3      -2.08887442         6325.755    -0.331
   7   3p3/2  3/2  -2   3      -2.02746964         3602.830     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.224
                                      (S)            -0.225
  *********************************************************


          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    -430.21308541     -2312161.107    -0.990
   8   1s1/2  1/2  -1   2    -430.21308775      2312161.038     0.990
                                                     -0.069     0.000

   8   2s1/2 -1/2  -1   7     -48.05766841      -209111.044    -0.998
   8   2s1/2  1/2  -1   3     -48.05809236       209108.684     0.998
                                                     -2.360     0.000

   8   2p3/2 -3/2  -2   9     -40.11238389       -35186.915    -0.998
   8   2p3/2 -1/2  -2   3     -40.11249457       -11723.754    -0.333
   8   2p1/2 -1/2   1   5     -40.74620070       -61888.369     0.332
   8   2p3/2  1/2  -2   3     -40.11260529        11734.064     0.332
   8   2p1/2  1/2   1   3     -40.74609243        61878.463    -0.331
   8   2p3/2  3/2  -2   3     -40.11271605        35186.516     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49605348       -29946.790    -1.000
   8   3s1/2  1/2  -1   3      -4.49704794        29947.821     1.000
                                                      1.031    -0.000

   8   3p3/2 -3/2  -2  14      -2.38868136        -4286.276    -1.000
   8   3p3/2 -1/2  -2   4      -2.38900075        -1413.893    -0.344
   8   3p1/2 -1/2   1   5      -2.46608085        -7580.695     0.344
   8   3p3/2  1/2  -2   3      -2.38932282         1444.262     0.322
   8   3p1/2  1/2   1   3      -2.46575729         7550.093    -0.322
   8   3p3/2  3/2  -2   3      -2.38964764         4286.510     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.392
                                      (S)            -1.399
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000102


 *******************************************************************************
                                <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       -0.0318343020
                  INT       -0.0318343020     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000022327
                  INT       -0.0000022327     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000815
                  INT        0.0000000815     RAT   0.9999999996
 IT   2  charge   DNS       -0.0392964104
                  INT       -0.0392964104     RAT   1.0000000000
 IT   2  spin     DNS        0.0000171720
                  INT        0.0000171720     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000040229
                  INT       -0.0000040229     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197931231
                  INT       -0.0197931231     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001482524
                  INT       -0.0001482524     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000054542
                  INT        0.0000054542     RAT   1.0000000000
 IT   4  charge   DNS        0.0014216353
                  INT        0.0014216353     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003839176
                  INT       -0.0003839176     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000045901
                  INT        0.0000045901     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007736
                  INT       -0.0320007736     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002710
                  INT       -0.0000002710     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000655
                  INT       -0.0000000655     RAT   0.9999999991
 IT   6  charge   DNS       -0.0420108801
                  INT       -0.0420108801     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000247451
                  INT       -0.0000247451     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000035147
                  INT        0.0000035147     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251657877
                  INT       -0.0251657877     RAT   1.0000000000
 IT   7  spin     DNS        0.0001117059
                  INT        0.0001117059     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000046476
                  INT       -0.0000046476     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039392458
                  INT       -0.0039392458     RAT   1.0000000000
 IT   8  spin     DNS        0.0004160339
                  INT        0.0004160339     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000076192
                  INT       -0.0000076192     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000130492
 <SCF>:     TOTDOSEF    33.7341146224  TOTDOSEFX   33.7341146224

 <CHRDNS>:  TOTNOS       9.0000130492  DQ           0.0000130492
 <CHRDNS>:  TOTDOS      33.7341146224  TOTDOSX     33.7341146224


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001305 els.
 E_F CORRECTION     -0.00000039
 NEW FERMI ENERGY    0.69784453


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0001  -0.0000   0.00000  0.00000    -0.13 s     -0.00
  p    1.7508   1.5391    0.0001  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d    1.8096   0.3404    0.0009   0.0001  -0.00011 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0003   0.0000  -0.00003  0.00000   -0.00
 sum   4.1415   2.9884    0.0011   0.0001  -0.00011 -0.00000    -0.13 v+c   -0.13
 E_band         1.28203336 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0002  -0.0000   0.00000  0.00000    -0.06 s      0.01
  p    2.7370   0.6866   -0.0010   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0278  -0.0002   0.00124 -0.00002    -0.00 cor    0.01
  f    0.4132   0.0671    0.0003   0.0000  -0.00002  0.00000   -0.00
 sum  18.5897   3.9108   -0.0287  -0.0001   0.00124 -0.00002    -0.06 v+c   -0.05
 E_band         2.19093472 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0000   0.00000  0.00000    -0.27 s      0.31
  p    2.5968   0.7500   -0.0007  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6440   3.5881   -0.0288  -0.0030   0.00072  0.00005     0.02 cor    0.31
  f    0.3968   0.0639    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  21.8619   5.0040   -0.0294  -0.0030   0.00071  0.00005    -0.25 v+c    0.06
 E_band         2.83924543 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0001   0.00000  0.00000    -0.87 s      1.31
  p    2.5595   0.7869   -0.0004  -0.0002   0.00002 -0.00000     0.00 ns    -0.01
  d   19.9869   4.6037    0.0190  -0.0125  -0.00455  0.00013     0.10 cor    1.31
  f    0.3813   0.0610    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  23.1539   6.0846    0.0188  -0.0128  -0.00456  0.00013    -0.76 v+c    0.54
 E_band         3.48417256 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0000  -0.00000 -0.00000     0.13 s      0.00
  p    1.7381   1.5400    0.0003   0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0007  -0.0001   0.00012  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum   4.2169   2.9948   -0.0005  -0.0001   0.00011  0.00000     0.14 v+c    0.14
 E_band         1.27902101 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0002   0.0000  -0.00000 -0.00000     0.05 s     -0.01
  p    2.6450   0.6959    0.0011  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0248   0.0001  -0.00108  0.00002     0.00 cor   -0.01
  f    0.4141   0.0674   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  17.7979   3.9171    0.0259   0.0000  -0.00108  0.00002     0.05 v+c    0.04
 E_band         2.18370780 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0002   0.0000  -0.00000 -0.00000     0.21 s     -0.23
  p    2.5155   0.7582    0.0009  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   18.4383   3.5874    0.0301   0.0024  -0.00084 -0.00004    -0.02 cor   -0.22
  f    0.3975   0.0643   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  21.5843   5.0098    0.0310   0.0023  -0.00084 -0.00004     0.19 v+c   -0.03
 E_band         2.83086842 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0002   0.0002  -0.00000 -0.00000     0.90 s     -1.40
  p    2.4850   0.7937    0.0006   0.0002  -0.00002  0.00000    -0.00 ns     0.01
  d   20.5772   4.6051   -0.0107   0.0136   0.00504 -0.00015    -0.11 cor   -1.39
  f    0.3819   0.0614   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  23.6800   6.0905   -0.0101   0.0139   0.00504 -0.00015     0.79 v+c   -0.61
 E_band         3.47788811 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7341   9.0000             0.0000           -0.00000
 E_band         4.89185390 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384342206727     
 <SCF>:   QEL    21.910821369729149     
 <SCF>:   QEL    23.004044242700008     
 <SCF>:   QEL    24.084586623644345     
 <SCF>:   QEL    12.994825857807863     
 <SCF>:   QEL    21.917052204078818     
 <SCF>:   QEL    23.009827385081003     
 <SCF>:   QEL    24.090485023438067     

          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  12.98838  -0.01162  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99483  -0.00517  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818135

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.4911D-05     B =  2.4174D-06
     rms-error for type  2:  V =  1.9933D-05     B =  9.5776D-06
     rms-error for type  3:  V =  6.6917D-06     B =  3.5776D-05
     rms-error for type  4:  V =  1.0278D-05     B =  9.7626D-05
     rms-error for type  5:  V =  1.8068D-05     B =  7.5232D-06
     rms-error for type  6:  V =  1.7008D-05     B =  5.3954D-06
     rms-error for type  7:  V =  8.6062D-06     B =  1.1546D-05
     rms-error for type  8:  V =  1.9763D-05     B =  5.2077D-05
     iter.  54     average:  V =  1.9933D-05     B =  9.7626D-05

     execution time for last iteration        11.111 sec


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


 *******************************************************************************
  54 ERR 0.199E-04 0.976E-04 EF  0.69784 -0.00000 D  33.734 M   0.0000  -0.0000
     ETOT      -3090.29818135    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  =  -1.648

          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    -109.395938     2     2    core     -
          Al     1  13   2  s  1/2      -6.756922     2     4    core     -
          Al     1  13   2  p  1/2      -4.000088
          Al     1  13   2  p  3/2      -3.967752     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634811     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146253     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702010
          Ti     2  22   2  p  3/2     -31.279014     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381072     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696475
          Ti     2  22   3  p  3/2      -1.648306     6    18    core     -

          V      3  23   1  s  1/2    -392.042247     2     2    core     -
          V      3  23   2  s  1/2     -42.997829     2     4    core     -
          V      3  23   2  p  1/2     -36.122155
          V      3  23   2  p  3/2     -35.601863     6    10    core     -
          V      3  23   3  s  1/2      -3.943017     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024893     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210971     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055884     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744141
          Cr     4  24   2  p  3/2     -40.110545     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494801     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464255
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399195     2     2    core     -
          Al     5  13   2  s  1/2      -6.759339     2     4    core     -
          Al     5  13   2  p  1/2      -4.002532
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638079     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149813     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705538
          Ti     6  22   2  p  3/2     -31.282544     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383748     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698924
          Ti     6  22   3  p  3/2      -1.650731     6    18    core     -

          V      7  23   1  s  1/2    -392.045427     2     2    core     -
          V      7  23   2  s  1/2     -43.001097     2     4    core     -
          V      7  23   2  p  1/2     -36.125412
          V      7  23   2  p  3/2     -35.605121     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213082     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057878     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746144
          Cr     8  24   2  p  3/2     -40.112548     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496550     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465916
          Cr     8  24   3  p  3/2      -2.389164     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    -109.39593837      -345273.063    -0.997
   1   1s1/2  1/2  -1   2    -109.39593708       345273.063     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692292       -23342.781    -1.000
   1   2s1/2  1/2  -1   2      -6.75692158        23342.781     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96775286        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775234        -1181.793    -0.333
   1   2p1/2 -1/2   1   5      -4.00008749        -6007.422     0.333
   1   2p3/2  1/2  -2   2      -3.96775183         1181.698     0.333
   1   2p1/2  1/2   1   2      -4.00008800         6007.517    -0.333
   1   2p3/2  3/2  -2   2      -3.96775131         3545.237     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    -355.63481081     -1761354.780    -0.992
   2   1s1/2  1/2  -1   1    -355.63481114      1761354.778     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14625555      -154129.360    -0.999
   2   2s1/2  1/2  -1   2     -38.14624980       154129.393     0.999
                                                      0.033    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901648       -25846.219    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901502        -8615.482    -0.333
   2   2p1/2 -1/2   1   5     -31.70200949       -45067.593     0.332
   2   2p3/2  1/2  -2   2     -31.27901355         8615.333     0.333
   2   2p1/2  1/2   1   2     -31.70201092        45067.737    -0.332
   2   2p3/2  3/2  -2   2     -31.27901209        25846.225     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107957       -21236.606    -1.000
   2   3s1/2  1/2  -1   3      -3.38106373        21236.593     1.000
                                                     -0.012     0.000

   2   3p3/2 -3/2  -2  14      -1.64831314        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830811         -990.238    -0.333
   2   3p1/2 -1/2   1   5      -1.69647290        -5192.925     0.333
   2   3p3/2  1/2  -2   3      -1.64830307          989.715     0.334
   2   3p1/2  1/2   1   3      -1.69647795         5193.452    -0.333
   2   3p3/2  3/2  -2   3      -1.64829804         2969.928     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.019
                                      (S)             0.019
  *********************************************************


          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    -392.04224690     -2023733.439    -0.991
   3   1s1/2  1/2  -1   1    -392.04224686      2023733.448     0.991
                                                      0.009    -0.000

   3   2s1/2 -1/2  -1   7     -42.99786694      -180157.770    -0.998
   3   2s1/2  1/2  -1   2     -42.99779070       180158.191     0.998
                                                      0.421    -0.000

   3   2p3/2 -3/2  -2   9     -35.60189335       -30276.015    -0.998
   3   2p3/2 -1/2  -2   3     -35.60187339       -10092.990    -0.333
   3   2p1/2 -1/2   1   5     -36.12214481       -53012.453     0.332
   3   2p3/2  1/2  -2   3     -35.60185344        10091.044     0.333
   3   2p1/2  1/2   1   3     -36.12216435        53014.326    -0.332
   3   2p3/2  3/2  -2   2     -35.60183348        30276.086     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94311599       -25399.108    -1.000
   3   3s1/2  1/2  -1   3      -3.94291857        25398.971     1.000
                                                     -0.136     0.000

   3   3p3/2 -3/2  -2  14      -2.02498963        -3601.934    -1.000
   3   3p3/2 -1/2  -2   4      -2.02492522        -1203.829    -0.330
   3   3p1/2 -1/2   1   5      -2.08634643        -6323.485     0.330
   3   3p3/2  1/2  -2   3      -2.02486094         1197.479     0.336
   3   3p1/2  1/2   1   3      -2.08641092         6329.867    -0.336
   3   3p3/2  3/2  -2   3      -2.02479680         3601.902     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.292
                                      (S)             0.294
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000050

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21097172     -2312160.672    -0.990
   4   1s1/2  1/2  -1   2    -430.21096958      2312160.734     0.990
                                                      0.063    -0.000

   4   2s1/2 -1/2  -1   7     -48.05607758      -209108.611    -0.998
   4   2s1/2  1/2  -1   3     -48.05569070       209110.764     0.998
                                                      2.153    -0.000

   4   2p3/2 -3/2  -2   9     -40.11069697       -35186.491    -0.998
   4   2p3/2 -1/2  -2   3     -40.11059590       -11733.599    -0.332
   4   2p1/2 -1/2   1   5     -40.74409171       -61878.822     0.331
   4   2p3/2  1/2  -2   3     -40.11049486        11724.190     0.333
   4   2p1/2  1/2   1   3     -40.74419052        61887.861    -0.332
   4   2p3/2  3/2  -2   3     -40.11039385        35186.855     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.49525524       -29945.770    -1.000
   4   3s1/2  1/2  -1   3      -4.49434639        29944.841     1.000
                                                     -0.928     0.000

   4   3p3/2 -3/2  -2  14      -2.38795628        -4285.970    -1.000
   4   3p3/2 -1/2  -2   4      -2.38765950        -1442.740    -0.323
   4   3p1/2 -1/2   1   5      -2.46410924        -7550.557     0.323
   4   3p3/2  1/2  -2   3      -2.38736501         1414.971     0.343
   4   3p1/2  1/2   1   3      -2.46440507         7578.536    -0.343
   4   3p3/2  3/2  -2   3      -2.38707276         4285.760     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.282
                                      (S)             1.288
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000097

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39919435      -345273.557    -0.997
   5   1s1/2  1/2  -1   2    -109.39919546       345273.558     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.75933836       -23344.555    -1.000
   5   2s1/2  1/2  -1   2      -6.75933946        23344.557     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019200        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019241        -1181.849    -0.333
   5   2p1/2 -1/2   1   6      -4.00253265        -6008.220     0.333
   5   2p3/2  1/2  -2   6      -3.97019283         1181.925     0.333
   5   2p1/2  1/2   1   2      -4.00253224         6008.144    -0.333
   5   2p3/2  3/2  -2   2      -3.97019324         3545.662     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    -355.63807889     -1761354.542    -0.992
   6   1s1/2  1/2  -1   1    -355.63807840      1761354.544     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981086      -154129.243    -0.999
   6   2s1/2  1/2  -1   2     -38.14981415       154129.223     0.999
                                                     -0.020     0.000

   6   2p3/2 -3/2  -2  10     -31.28254244       -25846.148    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254323        -8615.342    -0.333
   6   2p1/2 -1/2   1   5     -31.70553840       -45067.567     0.332
   6   2p3/2  1/2  -2   6     -31.28254402         8615.422     0.333
   6   2p1/2  1/2   1   2     -31.70553763        45067.490    -0.332
   6   2p3/2  3/2  -2   2     -31.28254480        25846.144     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374331       -21241.445    -1.000
   6   3s1/2  1/2  -1   3      -3.38375186        21241.456     1.000
                                                      0.010    -0.000

   6   3p3/2 -3/2  -2  14      -1.65072719        -2971.040    -1.000
   6   3p3/2 -1/2  -2   3      -1.65072980         -990.211    -0.333
   6   3p1/2 -1/2   1   5      -1.69892496        -5195.223     0.333
   6   3p3/2  1/2  -2   3      -1.65073242          990.483     0.333
   6   3p1/2  1/2   1   3      -1.69892233         5194.948    -0.333
   6   3p3/2  3/2  -2   3      -1.65073503         2971.043     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000005

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04542668     -2023733.479    -0.991
   7   1s1/2  1/2  -1   1    -392.04542659      2023733.473     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.00106638      -180158.172    -0.998
   7   2s1/2  1/2  -1   2     -43.00112854       180157.828     0.998
                                                     -0.344     0.000

   7   2p3/2 -3/2  -2   9     -35.60509668       -30276.061    -0.998
   7   2p3/2 -1/2  -2   4     -35.60511293       -10091.218    -0.333
   7   2p1/2 -1/2   1   5     -36.12541975       -53014.118     0.332
   7   2p3/2  1/2  -2   3     -35.60512919        10092.803     0.333
   7   2p1/2  1/2   1   3     -36.12540384        53012.592    -0.332
   7   2p3/2  3/2  -2   2     -35.60514544        30276.002     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94561464       -25402.692    -1.000
   7   3s1/2  1/2  -1   3      -3.94577525        25402.805     1.000
                                                      0.113    -0.000

   7   3p3/2 -3/2  -2  14      -2.02731666        -3602.803    -1.000
   7   3p3/2 -1/2  -2   3      -2.02736882        -1198.368    -0.335
   7   3p1/2 -1/2   1   5      -2.08892510        -6330.804     0.335
   7   3p3/2  1/2  -2   3      -2.02742108         1203.529     0.331
   7   3p1/2  1/2   1   3      -2.08887268         6325.616    -0.331
   7   3p3/2  3/2  -2   3      -2.02747342         3602.830     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.236
                                      (S)            -0.238
  *********************************************************


          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    -430.21308073     -2312161.103    -0.990
   8   1s1/2  1/2  -1   2    -430.21308305      2312161.034     0.990
                                                     -0.069     0.000

   8   2s1/2 -1/2  -1   7     -48.05766805      -209111.030    -0.998
   8   2s1/2  1/2  -1   3     -48.05808867       209108.688     0.998
                                                     -2.342     0.000

   8   2p3/2 -3/2  -2   9     -40.11238286       -35186.912    -0.998
   8   2p3/2 -1/2  -2   3     -40.11249267       -11723.794    -0.333
   8   2p1/2 -1/2   1   5     -40.74619792       -61888.328     0.332
   8   2p3/2  1/2  -2   3     -40.11260252        11734.023     0.332
   8   2p1/2  1/2   1   3     -40.74609050        61878.500    -0.331
   8   2p3/2  3/2  -2   3     -40.11271241        35186.517     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49605708       -29946.791    -1.000
   8   3s1/2  1/2  -1   3      -4.49704351        29947.816     1.000
                                                      1.025    -0.000

   8   3p3/2 -3/2  -2  14      -2.38868492        -4286.277    -1.000
   8   3p3/2 -1/2  -2   4      -2.38900173        -1414.012    -0.344
   8   3p1/2 -1/2   1   5      -2.46607910        -7580.574     0.344
   8   3p3/2  1/2  -2   3      -2.38932117         1444.134     0.322
   8   3p1/2  1/2   1   3      -2.46575817         7550.220    -0.322
   8   3p3/2  3/2  -2   3      -2.38964332         4286.508     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.379
                                      (S)            -1.386
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000101


 *******************************************************************************
                                <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       -0.0318342515
                  INT       -0.0318342515     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000023234
                  INT       -0.0000023234     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000868
                  INT        0.0000000868     RAT   1.0000000001
 IT   2  charge   DNS       -0.0392967180
                  INT       -0.0392967180     RAT   1.0000000000
 IT   2  spin     DNS        0.0000162236
                  INT        0.0000162236     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000040196
                  INT       -0.0000040196     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197933247
                  INT       -0.0197933247     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001453188
                  INT       -0.0001453188     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000052139
                  INT        0.0000052139     RAT   1.0000000000
 IT   4  charge   DNS        0.0014217410
                  INT        0.0014217410     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003790228
                  INT       -0.0003790228     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000044579
                  INT        0.0000044579     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007329
                  INT       -0.0320007329     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000003665
                  INT       -0.0000003665     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000599
                  INT       -0.0000000599     RAT   1.0000000007
 IT   6  charge   DNS       -0.0420110896
                  INT       -0.0420110896     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000253935
                  INT       -0.0000253935     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000034379
                  INT        0.0000034379     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251659093
                  INT       -0.0251659093     RAT   1.0000000000
 IT   7  spin     DNS        0.0001116288
                  INT        0.0001116288     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000047839
                  INT       -0.0000047839     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039391438
                  INT       -0.0039391438     RAT   1.0000000000
 IT   8  spin     DNS        0.0004101175
                  INT        0.0004101175     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000076044
                  INT       -0.0000076044     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999931578
 <SCF>:     TOTDOSEF    33.7342785371  TOTDOSEFX   33.7342785371

 <CHRDNS>:  TOTNOS       8.9999931578  DQ          -0.0000068422
 <CHRDNS>:  TOTDOS      33.7342785371  TOTDOSX     33.7342785371


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000684 els.
 E_F CORRECTION      0.00000020
 NEW FERMI ENERGY    0.69784473


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0001  -0.0000   0.00000  0.00000    -0.13 s     -0.00
  p    1.7508   1.5391    0.0000  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d    1.8096   0.3404    0.0009   0.0001  -0.00011 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0002   0.0000  -0.00003  0.00000   -0.00
 sum   4.1415   2.9884    0.0011   0.0001  -0.00011 -0.00000    -0.13 v+c   -0.13
 E_band         1.28203389 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0002  -0.0000   0.00000  0.00000    -0.06 s      0.02
  p    2.7370   0.6866   -0.0010   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0277  -0.0002   0.00123 -0.00002    -0.00 cor    0.02
  f    0.4132   0.0671    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  18.5898   3.9108   -0.0286  -0.0001   0.00123 -0.00002    -0.07 v+c   -0.05
 E_band         2.19093517 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0000   0.00000  0.00000    -0.26 s      0.29
  p    2.5969   0.7500   -0.0008  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6441   3.5881   -0.0287  -0.0029   0.00073  0.00005     0.02 cor    0.29
  f    0.3968   0.0639    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  21.8620   5.0040   -0.0294  -0.0029   0.00073  0.00005    -0.24 v+c    0.05
 E_band         2.83924627 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0001   0.00000  0.00000    -0.86 s      1.29
  p    2.5595   0.7869   -0.0004  -0.0002   0.00002 -0.00000     0.00 ns    -0.01
  d   19.9870   4.6037    0.0185  -0.0123  -0.00446  0.00013     0.10 cor    1.28
  f    0.3813   0.0610    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  23.1541   6.0846    0.0182  -0.0126  -0.00446  0.00013    -0.75 v+c    0.53
 E_band         3.48417397 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0000  -0.00000 -0.00000     0.13 s      0.00
  p    1.7381   1.5400    0.0003   0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0007  -0.0001   0.00011  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum   4.2169   2.9948   -0.0005  -0.0001   0.00011  0.00000     0.13 v+c    0.13
 E_band         1.27902149 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0002   0.0000  -0.00000 -0.00000     0.04 s     -0.01
  p    2.6450   0.6959    0.0010  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0242   0.0001  -0.00106  0.00002     0.00 cor   -0.01
  f    0.4141   0.0674   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  17.7980   3.9171    0.0253  -0.0000  -0.00106  0.00002     0.04 v+c    0.04
 E_band         2.18370822 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0002   0.0000  -0.00000 -0.00000     0.21 s     -0.24
  p    2.5155   0.7582    0.0009  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   18.4384   3.5874    0.0295   0.0024  -0.00080 -0.00004    -0.02 cor   -0.24
  f    0.3975   0.0643   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  21.5844   5.0098    0.0304   0.0024  -0.00080 -0.00004     0.19 v+c   -0.04
 E_band         2.83086899 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0002   0.0002  -0.00000 -0.00000     0.89 s     -1.39
  p    2.4850   0.7937    0.0005   0.0002  -0.00002  0.00000    -0.00 ns     0.01
  d   20.5773   4.6051   -0.0107   0.0135   0.00500 -0.00015    -0.11 cor   -1.38
  f    0.3819   0.0614   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  23.6801   6.0905   -0.0102   0.0137   0.00500 -0.00015     0.78 v+c   -0.60
 E_band         3.47788955 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0001           -0.00000
 E_band         4.89185544 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988383978506764     
 <SCF>:   QEL    21.910821291878854     
 <SCF>:   QEL    23.004044318022501     
 <SCF>:   QEL    24.084587292607193     
 <SCF>:   QEL    12.994825339414975     
 <SCF>:   QEL    21.917052003319917     
 <SCF>:   QEL    23.009826920947216     
 <SCF>:   QEL    24.090485913271255     

          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  12.98838  -0.01162  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459   0.00000    1  -0.00114   0.00080
       5   721  13  12.99483  -0.00517   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818134

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  2.2734D-05     B =  3.4139D-06
     rms-error for type  2:  V =  2.2820D-05     B =  3.7407D-06
     rms-error for type  3:  V =  7.9216D-06     B =  2.5220D-05
     rms-error for type  4:  V =  6.8799D-06     B =  9.7327D-05
     rms-error for type  5:  V =  1.6461D-05     B =  9.2294D-06
     rms-error for type  6:  V =  1.8825D-05     B =  6.9761D-06
     rms-error for type  7:  V =  1.4306D-05     B =  4.5818D-06
     rms-error for type  8:  V =  9.3327D-06     B =  5.1177D-05
     iter.  55     average:  V =  2.2820D-05     B =  9.7327D-05

     execution time for last iteration        11.103 sec


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


 *******************************************************************************
  55 ERR 0.228E-04 0.973E-04 EF  0.69784  0.00000 D  33.734 M   0.0001  -0.0000
     ETOT      -3090.29818134    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  =  -1.648

          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    -109.395937     2     2    core     -
          Al     1  13   2  s  1/2      -6.756923     2     4    core     -
          Al     1  13   2  p  1/2      -4.000088
          Al     1  13   2  p  3/2      -3.967752     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634810     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146253     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702010
          Ti     2  22   2  p  3/2     -31.279014     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381072     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696476
          Ti     2  22   3  p  3/2      -1.648306     6    18    core     -

          V      3  23   1  s  1/2    -392.042246     2     2    core     -
          V      3  23   2  s  1/2     -42.997828     2     4    core     -
          V      3  23   2  p  1/2     -36.122154
          V      3  23   2  p  3/2     -35.601863     6    10    core     -
          V      3  23   3  s  1/2      -3.943017     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024893     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210969     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055883     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744140
          Cr     4  24   2  p  3/2     -40.110544     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494801     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464255
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399194     2     2    core     -
          Al     5  13   2  s  1/2      -6.759339     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638078     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149812     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705538
          Ti     6  22   2  p  3/2     -31.282543     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383748     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698924
          Ti     6  22   3  p  3/2      -1.650731     6    18    core     -

          V      7  23   1  s  1/2    -392.045426     2     2    core     -
          V      7  23   2  s  1/2     -43.001097     2     4    core     -
          V      7  23   2  p  1/2     -36.125411
          V      7  23   2  p  3/2     -35.605121     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213080     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057877     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746143
          Cr     8  24   2  p  3/2     -40.112546     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496550     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465916
          Cr     8  24   3  p  3/2      -2.389164     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    -109.39593802      -345273.062    -0.997
   1   1s1/2  1/2  -1   2    -109.39593674       345273.062     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692323       -23342.781    -1.000
   1   2s1/2  1/2  -1   2      -6.75692190        23342.781     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96775316        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775265        -1181.793    -0.333
   1   2p1/2 -1/2   1   5      -4.00008779        -6007.422     0.333
   1   2p3/2  1/2  -2   2      -3.96775213         1181.699     0.333
   1   2p1/2  1/2   1   2      -4.00008830         6007.516    -0.333
   1   2p3/2  3/2  -2   2      -3.96775162         3545.237     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    -355.63481033     -1761354.780    -0.992
   2   1s1/2  1/2  -1   1    -355.63481066      1761354.778     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14625543      -154129.359    -0.999
   2   2s1/2  1/2  -1   2     -38.14624963       154129.392     0.999
                                                      0.033    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901631       -25846.219    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901484        -8615.483    -0.333
   2   2p1/2 -1/2   1   5     -31.70200930       -45067.592     0.332
   2   2p3/2  1/2  -2   2     -31.27901337         8615.332     0.333
   2   2p1/2  1/2   1   2     -31.70201074        45067.737    -0.332
   2   2p3/2  3/2  -2   2     -31.27901189        25846.225     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107980       -21236.606    -1.000
   2   3s1/2  1/2  -1   3      -3.38106384        21236.593     1.000
                                                     -0.012     0.000

   2   3p3/2 -3/2  -2  14      -1.64831336        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830829         -990.240    -0.333
   2   3p1/2 -1/2   1   5      -1.69647304        -5192.923     0.333
   2   3p3/2  1/2  -2   3      -1.64830322          989.713     0.334
   2   3p1/2  1/2   1   3      -1.69647814         5193.454    -0.333
   2   3p3/2  3/2  -2   3      -1.64829814         2969.928     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.019
                                      (S)             0.019
  *********************************************************


          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    -392.04224616     -2023733.439    -0.991
   3   1s1/2  1/2  -1   1    -392.04224612      2023733.447     0.991
                                                      0.009    -0.000

   3   2s1/2 -1/2  -1   7     -42.99786627      -180157.770    -0.998
   3   2s1/2  1/2  -1   2     -42.99779059       180158.188     0.998
                                                      0.418    -0.000

   3   2p3/2 -3/2  -2   9     -35.60189269       -30276.015    -0.998
   3   2p3/2 -1/2  -2   3     -35.60187288       -10092.983    -0.333
   3   2p1/2 -1/2   1   5     -36.12214444       -53012.459     0.332
   3   2p3/2  1/2  -2   3     -35.60185307        10091.051     0.333
   3   2p1/2  1/2   1   3     -36.12216383        53014.319    -0.332
   3   2p3/2  3/2  -2   2     -35.60183326        30276.086     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94311538       -25399.107    -1.000
   3   3s1/2  1/2  -1   3      -3.94291941        25398.972     1.000
                                                     -0.135     0.000

   3   3p3/2 -3/2  -2  14      -2.02498904        -3601.934    -1.000
   3   3p3/2 -1/2  -2   4      -2.02492510        -1203.805    -0.330
   3   3p1/2 -1/2   1   5      -2.08634678        -6323.509     0.330
   3   3p3/2  1/2  -2   3      -2.02486130         1197.502     0.336
   3   3p1/2  1/2   1   3      -2.08641079         6329.844    -0.336
   3   3p3/2  3/2  -2   3      -2.02479762         3601.902     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:  0.00000050

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21096997     -2312160.671    -0.990
   4   1s1/2  1/2  -1   2    -430.21096783      2312160.734     0.990
                                                      0.063    -0.000

   4   2s1/2 -1/2  -1   7     -48.05607565      -209108.614    -0.998
   4   2s1/2  1/2  -1   3     -48.05569058       209110.757     0.998
                                                      2.143    -0.000

   4   2p3/2 -3/2  -2   9     -40.11069513       -35186.492    -0.998
   4   2p3/2 -1/2  -2   3     -40.11059453       -11733.577    -0.332
   4   2p1/2 -1/2   1   5     -40.74409080       -61878.842     0.331
   4   2p3/2  1/2  -2   3     -40.11049396        11724.212     0.333
   4   2p1/2  1/2   1   3     -40.74418914        61887.839    -0.332
   4   2p3/2  3/2  -2   3     -40.11039342        35186.854     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.49525320       -29945.767    -1.000
   4   3s1/2  1/2  -1   3      -4.49434862        29944.843     1.000
                                                     -0.924     0.000

   4   3p3/2 -3/2  -2  14      -2.38795429        -4285.969    -1.000
   4   3p3/2 -1/2  -2   4      -2.38765892        -1442.672    -0.323
   4   3p1/2 -1/2   1   5      -2.46411001        -7550.625     0.323
   4   3p3/2  1/2  -2   3      -2.38736582         1415.034     0.343
   4   3p1/2  1/2   1   3      -2.46440444         7578.472    -0.343
   4   3p3/2  3/2  -2   3      -2.38707494         4285.760     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.276
                                      (S)             1.281
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000096

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39919388      -345273.556    -0.997
   5   1s1/2  1/2  -1   2    -109.39919499       345273.557     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.75933857       -23344.556    -1.000
   5   2s1/2  1/2  -1   2      -6.75933967        23344.557     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019220        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019261        -1181.850    -0.333
   5   2p1/2 -1/2   1   6      -4.00253284        -6008.220     0.333
   5   2p3/2  1/2  -2   6      -3.97019302         1181.925     0.333
   5   2p1/2  1/2   1   2      -4.00253243         6008.144    -0.333
   5   2p3/2  3/2  -2   2      -3.97019343         3545.662     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    -355.63807828     -1761354.541    -0.992
   6   1s1/2  1/2  -1   1    -355.63807778      1761354.544     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981069      -154129.242    -0.999
   6   2s1/2  1/2  -1   2     -38.14981390       154129.222     0.999
                                                     -0.020     0.000

   6   2p3/2 -3/2  -2  10     -31.28254221       -25846.148    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254298        -8615.343    -0.333
   6   2p1/2 -1/2   1   5     -31.70553813       -45067.566     0.332
   6   2p3/2  1/2  -2   6     -31.28254375         8615.421     0.333
   6   2p1/2  1/2   1   2     -31.70553738        45067.491    -0.332
   6   2p3/2  3/2  -2   2     -31.28254452        25846.144     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374358       -21241.445    -1.000
   6   3s1/2  1/2  -1   3      -3.38375189        21241.456     1.000
                                                      0.010    -0.000

   6   3p3/2 -3/2  -2  14      -1.65072744        -2971.040    -1.000
   6   3p3/2 -1/2  -2   3      -1.65072998         -990.215    -0.333
   6   3p1/2 -1/2   1   5      -1.69892506        -5195.220     0.333
   6   3p3/2  1/2  -2   3      -1.65073252          990.479     0.333
   6   3p1/2  1/2   1   3      -1.69892251         5194.952    -0.333
   6   3p3/2  3/2  -2   3      -1.65073506         2971.043     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000005

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04542580     -2023733.479    -0.991
   7   1s1/2  1/2  -1   1    -392.04542570      2023733.472     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.00106582      -180158.171    -0.998
   7   2s1/2  1/2  -1   2     -43.00112816       180157.826     0.998
                                                     -0.345     0.000

   7   2p3/2 -3/2  -2   9     -35.60509609       -30276.061    -0.998
   7   2p3/2 -1/2  -2   4     -35.60511238       -10091.216    -0.333
   7   2p1/2 -1/2   1   5     -36.12541924       -53014.119     0.332
   7   2p3/2  1/2  -2   3     -35.60512868        10092.805     0.333
   7   2p1/2  1/2   1   3     -36.12540329        53012.589    -0.332
   7   2p3/2  3/2  -2   2     -35.60514499        30276.002     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94561449       -25402.691    -1.000
   7   3s1/2  1/2  -1   3      -3.94577557        25402.804     1.000
                                                      0.113    -0.000

   7   3p3/2 -3/2  -2  14      -2.02731652        -3602.803    -1.000
   7   3p3/2 -1/2  -2   3      -2.02736884        -1198.360    -0.335
   7   3p1/2 -1/2   1   5      -2.08892526        -6330.812     0.335
   7   3p3/2  1/2  -2   3      -2.02742124         1203.537     0.331
   7   3p1/2  1/2   1   3      -2.08887269         6325.608    -0.331
   7   3p3/2  3/2  -2   3      -2.02747374         3602.830     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.237
                                      (S)            -0.238
  *********************************************************


          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    -430.21307889     -2312161.102    -0.990
   8   1s1/2  1/2  -1   2    -430.21308120      2312161.034     0.990
                                                     -0.068     0.000

   8   2s1/2 -1/2  -1   7     -48.05766767      -209111.023    -0.998
   8   2s1/2  1/2  -1   3     -48.05808692       209108.689     0.998
                                                     -2.334     0.000

   8   2p3/2 -3/2  -2   9     -40.11238222       -35186.911    -0.998
   8   2p3/2 -1/2  -2   3     -40.11249167       -11723.811    -0.333
   8   2p1/2 -1/2   1   5     -40.74619655       -61888.311     0.332
   8   2p3/2  1/2  -2   3     -40.11260117        11734.006     0.332
   8   2p1/2  1/2   1   3     -40.74608948        61878.515    -0.331
   8   2p3/2  3/2  -2   3     -40.11271069        35186.517     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49605877       -29946.792    -1.000
   8   3s1/2  1/2  -1   3      -4.49704201        29947.813     1.000
                                                      1.021    -0.000

   8   3p3/2 -3/2  -2  14      -2.38868655        -4286.277    -1.000
   8   3p3/2 -1/2  -2   4      -2.38900235        -1414.058    -0.344
   8   3p1/2 -1/2   1   5      -2.46607865        -7580.527     0.344
   8   3p3/2  1/2  -2   3      -2.38932077         1444.084     0.322
   8   3p1/2  1/2   1   3      -2.46575876         7550.271    -0.322
   8   3p3/2  3/2  -2   3      -2.38964188         4286.508     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.375
                                      (S)            -1.381
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000101


 *******************************************************************************
                                <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       -0.0318342749
                  INT       -0.0318342749     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000023303
                  INT       -0.0000023303     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000872
                  INT        0.0000000872     RAT   0.9999999991
 IT   2  charge   DNS       -0.0392965476
                  INT       -0.0392965476     RAT   1.0000000000
 IT   2  spin     DNS        0.0000161225
                  INT        0.0000161225     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000040125
                  INT       -0.0000040125     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932245
                  INT       -0.0197932245     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001446960
                  INT       -0.0001446960     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000051774
                  INT        0.0000051774     RAT   1.0000000000
 IT   4  charge   DNS        0.0014217055
                  INT        0.0014217055     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003775695
                  INT       -0.0003775695     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000044353
                  INT        0.0000044353     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007514
                  INT       -0.0320007514     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000003773
                  INT       -0.0000003773     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000591
                  INT       -0.0000000591     RAT   1.0000000000
 IT   6  charge   DNS       -0.0420109647
                  INT       -0.0420109647     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000253712
                  INT       -0.0000253712     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000034186
                  INT        0.0000034186     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251658450
                  INT       -0.0251658450     RAT   1.0000000000
 IT   7  spin     DNS        0.0001113243
                  INT        0.0001113243     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000047863
                  INT       -0.0000047863     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039391882
                  INT       -0.0039391882     RAT   1.0000000000
 IT   8  spin     DNS        0.0004085068
                  INT        0.0004085068     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000075829
                  INT       -0.0000075829     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000027431
 <SCF>:     TOTDOSEF    33.7341974541  TOTDOSEFX   33.7341974541

 <CHRDNS>:  TOTNOS       9.0000027431  DQ           0.0000027431
 <CHRDNS>:  TOTDOS      33.7341974541  TOTDOSX     33.7341974541


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000274 els.
 E_F CORRECTION     -0.00000008
 NEW FERMI ENERGY    0.69784465


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0001  -0.0000   0.00000  0.00000    -0.13 s     -0.00
  p    1.7508   1.5391    0.0000  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d    1.8096   0.3404    0.0009   0.0001  -0.00011 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0002   0.0000  -0.00003  0.00000   -0.00
 sum   4.1415   2.9884    0.0011   0.0001  -0.00011 -0.00000    -0.13 v+c   -0.13
 E_band         1.28203369 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0002  -0.0000   0.00000  0.00000    -0.06 s      0.02
  p    2.7370   0.6866   -0.0010   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0276  -0.0002   0.00122 -0.00002    -0.00 cor    0.02
  f    0.4132   0.0671    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  18.5897   3.9108   -0.0285  -0.0001   0.00122 -0.00002    -0.07 v+c   -0.05
 E_band         2.19093518 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0000   0.00000  0.00000    -0.26 s      0.29
  p    2.5968   0.7500   -0.0008  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6440   3.5881   -0.0286  -0.0029   0.00073  0.00005     0.02 cor    0.29
  f    0.3968   0.0639    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  21.8620   5.0040   -0.0293  -0.0029   0.00073  0.00005    -0.24 v+c    0.05
 E_band         2.83924611 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0001   0.00000  0.00000    -0.85 s      1.28
  p    2.5595   0.7869   -0.0004  -0.0002   0.00002 -0.00000     0.00 ns    -0.01
  d   19.9870   4.6037    0.0184  -0.0122  -0.00444  0.00013     0.10 cor    1.28
  f    0.3813   0.0610    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  23.1540   6.0846    0.0181  -0.0125  -0.00444  0.00013    -0.75 v+c    0.52
 E_band         3.48417335 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0000  -0.00000 -0.00000     0.13 s      0.00
  p    1.7381   1.5400    0.0003   0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0007  -0.0001   0.00011  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum   4.2169   2.9948   -0.0005  -0.0001   0.00011  0.00000     0.13 v+c    0.13
 E_band         1.27902124 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0002   0.0000  -0.00000 -0.00000     0.04 s     -0.01
  p    2.6450   0.6959    0.0010  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0241   0.0001  -0.00106  0.00002     0.00 cor   -0.01
  f    0.4141   0.0674   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  17.7980   3.9171    0.0251  -0.0000  -0.00106  0.00002     0.04 v+c    0.04
 E_band         2.18370815 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0002   0.0000  -0.00000 -0.00000     0.21 s     -0.24
  p    2.5155   0.7582    0.0009  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   18.4384   3.5874    0.0294   0.0024  -0.00079 -0.00004    -0.02 cor   -0.24
  f    0.3975   0.0643   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  21.5844   5.0098    0.0302   0.0024  -0.00079 -0.00004     0.19 v+c   -0.04
 E_band         2.83086864 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0002   0.0001  -0.00000 -0.00000     0.89 s     -1.38
  p    2.4850   0.7937    0.0005   0.0002  -0.00002  0.00000    -0.00 ns     0.01
  d   20.5773   4.6051   -0.0107   0.0134   0.00498 -0.00015    -0.11 cor   -1.38
  f    0.3819   0.0614   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  23.6800   6.0905   -0.0102   0.0137   0.00498 -0.00015     0.77 v+c   -0.60
 E_band         3.47788893 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7342   9.0000             0.0001           -0.00000
 E_band         4.89185487 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384113403674     
 <SCF>:   QEL    21.910821714516903     
 <SCF>:   QEL    23.004044589791850     
 <SCF>:   QEL    24.084586757660460     
 <SCF>:   QEL    12.994825253571959     
 <SCF>:   QEL    21.917052308665802     
 <SCF>:   QEL    23.009826890583344     
 <SCF>:   QEL    24.090485425080868     

          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  12.98838  -0.01162  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99483  -0.00517  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818135

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.9491D-05     B =  3.2299D-06
     rms-error for type  2:  V =  2.6166D-05     B =  3.2714D-06
     rms-error for type  3:  V =  5.9183D-06     B =  2.4287D-05
     rms-error for type  4:  V =  1.0888D-05     B =  9.5250D-05
     rms-error for type  5:  V =  1.4765D-05     B =  9.0678D-06
     rms-error for type  6:  V =  2.2483D-05     B =  7.5792D-06
     rms-error for type  7:  V =  1.3478D-05     B =  5.3962D-06
     rms-error for type  8:  V =  1.4102D-05     B =  5.2202D-05
     iter.  56     average:  V =  2.6166D-05     B =  9.5250D-05

     execution time for last iteration        11.109 sec


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


 *******************************************************************************
  56 ERR 0.262E-04 0.953E-04 EF  0.69784 -0.00000 D  33.734 M   0.0001  -0.0000
     ETOT      -3090.29818135    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  =  -1.648

          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    -109.395937     2     2    core     -
          Al     1  13   2  s  1/2      -6.756923     2     4    core     -
          Al     1  13   2  p  1/2      -4.000088
          Al     1  13   2  p  3/2      -3.967752     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634811     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146253     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702010
          Ti     2  22   2  p  3/2     -31.279015     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381072     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696476
          Ti     2  22   3  p  3/2      -1.648306     6    18    core     -

          V      3  23   1  s  1/2    -392.042246     2     2    core     -
          V      3  23   2  s  1/2     -42.997828     2     4    core     -
          V      3  23   2  p  1/2     -36.122154
          V      3  23   2  p  3/2     -35.601863     6    10    core     -
          V      3  23   3  s  1/2      -3.943017     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024893     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210969     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055883     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744140
          Cr     4  24   2  p  3/2     -40.110544     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494801     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464255
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399194     2     2    core     -
          Al     5  13   2  s  1/2      -6.759339     2     4    core     -
          Al     5  13   2  p  1/2      -4.002532
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638079     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149813     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705538
          Ti     6  22   2  p  3/2     -31.282544     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383748     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698924
          Ti     6  22   3  p  3/2      -1.650731     6    18    core     -

          V      7  23   1  s  1/2    -392.045426     2     2    core     -
          V      7  23   2  s  1/2     -43.001097     2     4    core     -
          V      7  23   2  p  1/2     -36.125411
          V      7  23   2  p  3/2     -35.605120     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213080     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057877     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746143
          Cr     8  24   2  p  3/2     -40.112546     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496550     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465916
          Cr     8  24   3  p  3/2      -2.389164     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    -109.39593787      -345273.061    -0.997
   1   1s1/2  1/2  -1   2    -109.39593660       345273.061     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692329       -23342.782    -1.000
   1   2s1/2  1/2  -1   2      -6.75692197        23342.781     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96775322        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775271        -1181.793    -0.333
   1   2p1/2 -1/2   1   5      -4.00008785        -6007.423     0.333
   1   2p3/2  1/2  -2   2      -3.96775219         1181.699     0.333
   1   2p1/2  1/2   1   2      -4.00008836         6007.516    -0.333
   1   2p3/2  3/2  -2   2      -3.96775168         3545.237     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    -355.63481113     -1761354.780    -0.992
   2   1s1/2  1/2  -1   1    -355.63481145      1761354.778     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14625581      -154129.360    -0.999
   2   2s1/2  1/2  -1   2     -38.14625002       154129.393     0.999
                                                      0.033    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901674       -25846.219    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901527        -8615.483    -0.333
   2   2p1/2 -1/2   1   5     -31.70200974       -45067.593     0.332
   2   2p3/2  1/2  -2   2     -31.27901380         8615.332     0.333
   2   2p1/2  1/2   1   2     -31.70201118        45067.737    -0.332
   2   2p3/2  3/2  -2   2     -31.27901232        25846.225     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107985       -21236.606    -1.000
   2   3s1/2  1/2  -1   3      -3.38106391        21236.594     1.000
                                                     -0.012     0.000

   2   3p3/2 -3/2  -2  14      -1.64831339        -2969.932    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830833         -990.240    -0.333
   2   3p1/2 -1/2   1   5      -1.69647309        -5192.924     0.333
   2   3p3/2  1/2  -2   3      -1.64830326          989.713     0.334
   2   3p1/2  1/2   1   3      -1.69647818         5193.454    -0.333
   2   3p3/2  3/2  -2   3      -1.64829819         2969.928     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.019
                                      (S)             0.019
  *********************************************************


          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    -392.04224616     -2023733.439    -0.991
   3   1s1/2  1/2  -1   1    -392.04224613      2023733.447     0.991
                                                      0.009    -0.000

   3   2s1/2 -1/2  -1   7     -42.99786593      -180157.771    -0.998
   3   2s1/2  1/2  -1   2     -42.99779056       180158.188     0.998
                                                      0.417    -0.000

   3   2p3/2 -3/2  -2   9     -35.60189241       -30276.015    -0.998
   3   2p3/2 -1/2  -2   3     -35.60187268       -10092.979    -0.333
   3   2p1/2 -1/2   1   5     -36.12214431       -53012.463     0.332
   3   2p3/2  1/2  -2   3     -35.60185295        10091.055     0.333
   3   2p1/2  1/2   1   3     -36.12216363        53014.316    -0.332
   3   2p3/2  3/2  -2   2     -35.60183322        30276.085     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94311491       -25399.106    -1.000
   3   3s1/2  1/2  -1   3      -3.94291976        25398.971     1.000
                                                     -0.135     0.000

   3   3p3/2 -3/2  -2  14      -2.02498859        -3601.934    -1.000
   3   3p3/2 -1/2  -2   4      -2.02492492        -1203.792    -0.330
   3   3p1/2 -1/2   1   5      -2.08634686        -6323.522     0.330
   3   3p3/2  1/2  -2   3      -2.02486138         1197.515     0.336
   3   3p1/2  1/2   1   3      -2.08641061         6329.830    -0.336
   3   3p3/2  3/2  -2   3      -2.02479797         3601.902     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.289
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000050

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21097008     -2312160.672    -0.990
   4   1s1/2  1/2  -1   2    -430.21096795      2312160.734     0.990
                                                      0.062    -0.000

   4   2s1/2 -1/2  -1   7     -48.05607472      -209108.618    -0.998
   4   2s1/2  1/2  -1   3     -48.05569099       209110.753     0.998
                                                      2.136    -0.000

   4   2p3/2 -3/2  -2   9     -40.11069438       -35186.492    -0.998
   4   2p3/2 -1/2  -2   3     -40.11059413       -11733.560    -0.332
   4   2p1/2 -1/2   1   5     -40.74409074       -61878.858     0.331
   4   2p3/2  1/2  -2   3     -40.11049391        11724.228     0.333
   4   2p1/2  1/2   1   3     -40.74418875        61887.824    -0.332
   4   2p3/2  3/2  -2   3     -40.11039372        35186.853     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.49525156       -29945.765    -1.000
   4   3s1/2  1/2  -1   3      -4.49435015        29944.843     1.000
                                                     -0.922     0.000

   4   3p3/2 -3/2  -2  14      -2.38795270        -4285.969    -1.000
   4   3p3/2 -1/2  -2   4      -2.38765838        -1442.622    -0.323
   4   3p1/2 -1/2   1   5      -2.46411047        -7550.675     0.323
   4   3p3/2  1/2  -2   3      -2.38736631         1415.081     0.343
   4   3p1/2  1/2   1   3      -2.46440387         7578.424    -0.343
   4   3p3/2  3/2  -2   3      -2.38707644         4285.760     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.271
                                      (S)             1.277
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000096

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39919347      -345273.556    -0.997
   5   1s1/2  1/2  -1   2    -109.39919457       345273.556     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.75933844       -23344.556    -1.000
   5   2s1/2  1/2  -1   2      -6.75933953        23344.557     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019205        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019247        -1181.850    -0.333
   5   2p1/2 -1/2   1   6      -4.00253270        -6008.219     0.333
   5   2p3/2  1/2  -2   6      -3.97019288         1181.925     0.333
   5   2p1/2  1/2   1   2      -4.00253229         6008.144    -0.333
   5   2p3/2  3/2  -2   2      -3.97019329         3545.662     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    -355.63807887     -1761354.542    -0.992
   6   1s1/2  1/2  -1   1    -355.63807838      1761354.544     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981095      -154129.243    -0.999
   6   2s1/2  1/2  -1   2     -38.14981414       154129.223     0.999
                                                     -0.020     0.000

   6   2p3/2 -3/2  -2  10     -31.28254250       -25846.148    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254327        -8615.343    -0.333
   6   2p1/2 -1/2   1   5     -31.70553842       -45067.566     0.332
   6   2p3/2  1/2  -2   6     -31.28254403         8615.421     0.333
   6   2p1/2  1/2   1   2     -31.70553767        45067.491    -0.332
   6   2p3/2  3/2  -2   2     -31.28254480        25846.144     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374361       -21241.446    -1.000
   6   3s1/2  1/2  -1   3      -3.38375189        21241.456     1.000
                                                      0.010    -0.000

   6   3p3/2 -3/2  -2  14      -1.65072746        -2971.040    -1.000
   6   3p3/2 -1/2  -2   3      -1.65072999         -990.216    -0.333
   6   3p1/2 -1/2   1   5      -1.69892507        -5195.219     0.333
   6   3p3/2  1/2  -2   3      -1.65073252          990.479     0.333
   6   3p1/2  1/2   1   3      -1.69892252         5194.953    -0.333
   6   3p3/2  3/2  -2   3      -1.65073505         2971.044     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000005

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04542572     -2023733.479    -0.991
   7   1s1/2  1/2  -1   1    -392.04542561      2023733.473     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.00106558      -180158.171    -0.998
   7   2s1/2  1/2  -1   2     -43.00112790       180157.826     0.998
                                                     -0.345     0.000

   7   2p3/2 -3/2  -2   9     -35.60509586       -30276.061    -0.998
   7   2p3/2 -1/2  -2   4     -35.60511215       -10091.216    -0.333
   7   2p1/2 -1/2   1   5     -36.12541901       -53014.119     0.332
   7   2p3/2  1/2  -2   3     -35.60512845        10092.805     0.333
   7   2p1/2  1/2   1   3     -36.12540306        53012.589    -0.332
   7   2p3/2  3/2  -2   2     -35.60514474        30276.002     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94561443       -25402.691    -1.000
   7   3s1/2  1/2  -1   3      -3.94577547        25402.804     1.000
                                                      0.113    -0.000

   7   3p3/2 -3/2  -2  14      -2.02731648        -3602.803    -1.000
   7   3p3/2 -1/2  -2   3      -2.02736878        -1198.361    -0.335
   7   3p1/2 -1/2   1   5      -2.08892519        -6330.811     0.335
   7   3p3/2  1/2  -2   3      -2.02742117         1203.536     0.331
   7   3p1/2  1/2   1   3      -2.08887263         6325.609    -0.331
   7   3p3/2  3/2  -2   3      -2.02747365         3602.830     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.237
                                      (S)            -0.238
  *********************************************************


          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    -430.21307901     -2312161.103    -0.990
   8   1s1/2  1/2  -1   2    -430.21308131      2312161.035     0.990
                                                     -0.068     0.000

   8   2s1/2 -1/2  -1   7     -48.05766798      -209111.020    -0.998
   8   2s1/2  1/2  -1   3     -48.05808607       209108.692     0.998
                                                     -2.328     0.000

   8   2p3/2 -3/2  -2   9     -40.11238244       -35186.911    -0.998
   8   2p3/2 -1/2  -2   3     -40.11249159       -11723.825    -0.333
   8   2p1/2 -1/2   1   5     -40.74619618       -61888.297     0.332
   8   2p3/2  1/2  -2   3     -40.11260078        11733.992     0.332
   8   2p1/2  1/2   1   3     -40.74608940        61878.529    -0.331
   8   2p3/2  3/2  -2   3     -40.11271001        35186.518     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49606005       -29946.793    -1.000
   8   3s1/2  1/2  -1   3      -4.49704062        29947.811     1.000
                                                      1.018    -0.000

   8   3p3/2 -3/2  -2  14      -2.38868781        -4286.277    -1.000
   8   3p3/2 -1/2  -2   4      -2.38900276        -1414.097    -0.344
   8   3p1/2 -1/2   1   5      -2.46607816        -7580.487     0.344
   8   3p3/2  1/2  -2   3      -2.38932031         1444.041     0.322
   8   3p1/2  1/2   1   3      -2.46575914         7550.313    -0.322
   8   3p3/2  3/2  -2   3      -2.38964054         4286.507     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.372
                                      (S)            -1.378
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000100


 *******************************************************************************
                                <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       -0.0318342678
                  INT       -0.0318342678     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000023311
                  INT       -0.0000023311     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000873
                  INT        0.0000000873     RAT   0.9999999993
 IT   2  charge   DNS       -0.0392966160
                  INT       -0.0392966160     RAT   1.0000000000
 IT   2  spin     DNS        0.0000160730
                  INT        0.0000160730     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000040052
                  INT       -0.0000040052     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932611
                  INT       -0.0197932611     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001442470
                  INT       -0.0001442470     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000051552
                  INT        0.0000051552     RAT   1.0000000000
 IT   4  charge   DNS        0.0014217205
                  INT        0.0014217205     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003764105
                  INT       -0.0003764105     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000044201
                  INT        0.0000044201     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007445
                  INT       -0.0320007445     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000003820
                  INT       -0.0000003820     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000587
                  INT       -0.0000000587     RAT   1.0000000003
 IT   6  charge   DNS       -0.0420110170
                  INT       -0.0420110170     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000253165
                  INT       -0.0000253165     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000034044
                  INT        0.0000034044     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251658682
                  INT       -0.0251658682     RAT   1.0000000000
 IT   7  spin     DNS        0.0001110235
                  INT        0.0001110235     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000047803
                  INT       -0.0000047803     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039391709
                  INT       -0.0039391709     RAT   1.0000000000
 IT   8  spin     DNS        0.0004072552
                  INT        0.0004072552     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000075629
                  INT       -0.0000075629     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999993178
 <SCF>:     TOTDOSEF    33.7342260236  TOTDOSEFX   33.7342260236

 <CHRDNS>:  TOTNOS       8.9999993178  DQ          -0.0000006822
 <CHRDNS>:  TOTDOS      33.7342260236  TOTDOSX     33.7342260236


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000068 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69784467


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0001  -0.0000   0.00000  0.00000    -0.13 s     -0.00
  p    1.7508   1.5391    0.0000  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d    1.8096   0.3404    0.0009   0.0001  -0.00011 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0002   0.0000  -0.00003  0.00000   -0.00
 sum   4.1415   2.9884    0.0011   0.0001  -0.00011 -0.00000    -0.13 v+c   -0.13
 E_band         1.28203377 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0002  -0.0000   0.00000  0.00000    -0.06 s      0.02
  p    2.7370   0.6866   -0.0010   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0275  -0.0002   0.00122 -0.00002    -0.00 cor    0.02
  f    0.4132   0.0671    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  18.5898   3.9108   -0.0284  -0.0001   0.00122 -0.00002    -0.07 v+c   -0.05
 E_band         2.19093513 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0000   0.00000  0.00000    -0.26 s      0.29
  p    2.5968   0.7500   -0.0008  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6440   3.5881   -0.0286  -0.0029   0.00073  0.00005     0.02 cor    0.29
  f    0.3968   0.0639    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  21.8620   5.0040   -0.0292  -0.0029   0.00073  0.00005    -0.24 v+c    0.05
 E_band         2.83924617 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0001   0.00000  0.00000    -0.85 s      1.28
  p    2.5595   0.7869   -0.0004  -0.0002   0.00002 -0.00000     0.00 ns    -0.01
  d   19.9870   4.6037    0.0183  -0.0122  -0.00442  0.00013     0.10 cor    1.27
  f    0.3813   0.0610    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  23.1540   6.0846    0.0180  -0.0125  -0.00442  0.00013    -0.75 v+c    0.52
 E_band         3.48417357 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0000  -0.00000 -0.00000     0.13 s      0.00
  p    1.7381   1.5400    0.0003   0.0000  -0.00003  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0007  -0.0001   0.00011  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum   4.2169   2.9948   -0.0005  -0.0001   0.00011  0.00000     0.13 v+c    0.13
 E_band         1.27902121 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0002   0.0000  -0.00000 -0.00000     0.04 s     -0.01
  p    2.6450   0.6959    0.0010  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0240   0.0001  -0.00105  0.00002     0.00 cor   -0.01
  f    0.4141   0.0674   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  17.7980   3.9171    0.0251  -0.0000  -0.00105  0.00002     0.04 v+c    0.04
 E_band         2.18370802 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0002   0.0000  -0.00000 -0.00000     0.21 s     -0.24
  p    2.5155   0.7582    0.0008  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   18.4384   3.5874    0.0293   0.0024  -0.00079 -0.00004    -0.02 cor   -0.24
  f    0.3975   0.0643   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  21.5844   5.0098    0.0301   0.0024  -0.00079 -0.00004     0.19 v+c   -0.04
 E_band         2.83086868 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0002   0.0001  -0.00000 -0.00000     0.88 s     -1.38
  p    2.4850   0.7937    0.0005   0.0002  -0.00002  0.00000    -0.00 ns     0.01
  d   20.5773   4.6051   -0.0107   0.0134   0.00497 -0.00015    -0.11 cor   -1.37
  f    0.3819   0.0614   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  23.6800   6.0905   -0.0102   0.0136   0.00497 -0.00015     0.77 v+c   -0.60
 E_band         3.47788920 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7342   9.0000             0.0001           -0.00000
 E_band         4.89185499 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384245426113     
 <SCF>:   QEL    21.910821429318592     
 <SCF>:   QEL    23.004044600946461     
 <SCF>:   QEL    24.084587069956303     
 <SCF>:   QEL    12.994824958518825     
 <SCF>:   QEL    21.917051936012243     
 <SCF>:   QEL    23.009826921803281     
 <SCF>:   QEL    24.090485857240864     

          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  12.98838  -0.01162  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918   0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818135

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.7939D-05     B =  3.0853D-06
     rms-error for type  2:  V =  2.0751D-05     B =  3.1722D-06
     rms-error for type  3:  V =  5.7406D-06     B =  2.3903D-05
     rms-error for type  4:  V =  7.7366D-06     B =  9.3812D-05
     rms-error for type  5:  V =  1.3817D-05     B =  8.8633D-06
     rms-error for type  6:  V =  1.7572D-05     B =  7.6275D-06
     rms-error for type  7:  V =  1.2078D-05     B =  5.7687D-06
     rms-error for type  8:  V =  8.1978D-06     B =  5.2861D-05
     iter.  57     average:  V =  2.0751D-05     B =  9.3812D-05

     execution time for last iteration        11.106 sec


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


 *******************************************************************************
  57 ERR 0.208E-04 0.938E-04 EF  0.69784  0.00000 D  33.734 M   0.0001  -0.0000
     ETOT      -3090.29818135    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  =  -1.648

          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    -109.395936     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967753     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634812     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146253     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702011
          Ti     2  22   2  p  3/2     -31.279015     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381072     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696476
          Ti     2  22   3  p  3/2      -1.648306     6    18    core     -

          V      3  23   1  s  1/2    -392.042244     2     2    core     -
          V      3  23   2  s  1/2     -42.997826     2     4    core     -
          V      3  23   2  p  1/2     -36.122152
          V      3  23   2  p  3/2     -35.601861     6    10    core     -
          V      3  23   3  s  1/2      -3.943017     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024893     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210964     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055879     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744135
          Cr     4  24   2  p  3/2     -40.110540     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494801     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464255
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759339     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638078     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149812     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705538
          Ti     6  22   2  p  3/2     -31.282543     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383748     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698924
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045423     2     2    core     -
          V      7  23   2  s  1/2     -43.001094     2     4    core     -
          V      7  23   2  p  1/2     -36.125409
          V      7  23   2  p  3/2     -35.605118     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213075     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057873     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746138
          Cr     8  24   2  p  3/2     -40.112542     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496550     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465916
          Cr     8  24   3  p  3/2      -2.389164     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    -109.39593623      -345273.057    -0.997
   1   1s1/2  1/2  -1   2    -109.39593499       345273.057     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692432       -23342.782    -1.000
   1   2s1/2  1/2  -1   2      -6.75692302        23342.781     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96775419        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775369        -1181.791    -0.333
   1   2p1/2 -1/2   1   5      -4.00008885        -6007.423     0.333
   1   2p3/2  1/2  -2   2      -3.96775319         1181.700     0.333
   1   2p1/2  1/2   1   2      -4.00008935         6007.515    -0.333
   1   2p3/2  3/2  -2   2      -3.96775270         3545.237     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    -355.63481158     -1761354.780    -0.992
   2   1s1/2  1/2  -1   1    -355.63481189      1761354.778     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14625624      -154129.359    -0.999
   2   2s1/2  1/2  -1   2     -38.14625029       154129.393     0.999
                                                      0.034    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901716       -25846.219    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901565        -8615.485    -0.333
   2   2p1/2 -1/2   1   5     -31.70201007       -45067.590     0.332
   2   2p3/2  1/2  -2   2     -31.27901413         8615.330     0.333
   2   2p1/2  1/2   1   2     -31.70201155        45067.739    -0.332
   2   2p3/2  3/2  -2   2     -31.27901262        25846.225     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38108062       -21236.608    -1.000
   2   3s1/2  1/2  -1   3      -3.38106419        21236.596     1.000
                                                     -0.012     0.000

   2   3p3/2 -3/2  -2  14      -1.64831412        -2969.932    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830888         -990.249    -0.333
   2   3p1/2 -1/2   1   5      -1.69647348        -5192.916     0.333
   2   3p3/2  1/2  -2   3      -1.64830364          989.705     0.334
   2   3p1/2  1/2   1   3      -1.69647874         5193.464    -0.333
   2   3p3/2  3/2  -2   3      -1.64829840         2969.928     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.020
                                      (S)             0.020
  *********************************************************


          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    -392.04224372     -2023733.438    -0.991
   3   1s1/2  1/2  -1   1    -392.04224367      2023733.447     0.991
                                                      0.008    -0.000

   3   2s1/2 -1/2  -1   7     -42.99786248      -180157.777    -0.998
   3   2s1/2  1/2  -1   2     -42.99779017       180158.176     0.998
                                                      0.399    -0.000

   3   2p3/2 -3/2  -2   9     -35.60188920       -30276.016    -0.998
   3   2p3/2 -1/2  -2   3     -35.60187027       -10092.940    -0.333
   3   2p1/2 -1/2   1   5     -36.12214269       -53012.500     0.332
   3   2p3/2  1/2  -2   3     -35.60185134        10091.094     0.333
   3   2p1/2  1/2   1   3     -36.12216122        53014.277    -0.332
   3   2p3/2  3/2  -2   2     -35.60183241        30276.084     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94311101       -25399.101    -1.000
   3   3s1/2  1/2  -1   3      -3.94292381        25398.972     1.000
                                                     -0.129     0.000

   3   3p3/2 -3/2  -2  14      -2.02498482        -3601.933    -1.000
   3   3p3/2 -1/2  -2   4      -2.02492375        -1203.663    -0.331
   3   3p1/2 -1/2   1   5      -2.08634826        -6323.651     0.330
   3   3p3/2  1/2  -2   3      -2.02486280         1197.642     0.336
   3   3p1/2  1/2   1   3      -2.08640940         6329.702    -0.336
   3   3p3/2  3/2  -2   3      -2.02480197         3601.902     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.277
                                      (S)             0.278
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000048

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21096490     -2312160.673    -0.990
   4   1s1/2  1/2  -1   2    -430.21096281      2312160.734     0.990
                                                      0.061    -0.000

   4   2s1/2 -1/2  -1   7     -48.05606534      -209108.640    -0.998
   4   2s1/2  1/2  -1   3     -48.05569235       209110.717     0.998
                                                      2.076    -0.000

   4   2p3/2 -3/2  -2   9     -40.11068591       -35186.496    -0.998
   4   2p3/2 -1/2  -2   3     -40.11058847       -11733.429    -0.332
   4   2p1/2 -1/2   1   5     -40.74408783       -61878.981     0.331
   4   2p3/2  1/2  -2   3     -40.11049105        11724.358     0.333
   4   2p1/2  1/2   1   3     -40.74418309        61887.697    -0.332
   4   2p3/2  3/2  -2   3     -40.11039366        35186.847     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.49523895       -29945.749    -1.000
   4   3s1/2  1/2  -1   3      -4.49436297        29944.851     1.000
                                                     -0.898     0.000

   4   3p3/2 -3/2  -2  14      -2.38794045        -4285.965    -1.000
   4   3p3/2 -1/2  -2   4      -2.38765452        -1442.219    -0.323
   4   3p1/2 -1/2   1   5      -2.46411463        -7551.079     0.323
   4   3p3/2  1/2  -2   3      -2.38737071         1415.458     0.343
   4   3p1/2  1/2   1   3      -2.46439973         7578.043    -0.343
   4   3p3/2  3/2  -2   3      -2.38708899         4285.762     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.233
                                      (S)             1.239
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000093

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39919075      -345273.551    -0.997
   5   1s1/2  1/2  -1   2    -109.39919183       345273.552     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.75933865       -23344.556    -1.000
   5   2s1/2  1/2  -1   2      -6.75933972        23344.557     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019220        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019261        -1181.850    -0.333
   5   2p1/2 -1/2   1   6      -4.00253283        -6008.218     0.333
   5   2p3/2  1/2  -2   6      -3.97019301         1181.924     0.333
   5   2p1/2  1/2   1   2      -4.00253243         6008.144    -0.333
   5   2p3/2  3/2  -2   2      -3.97019341         3545.662     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    -355.63807839     -1761354.541    -0.992
   6   1s1/2  1/2  -1   1    -355.63807790      1761354.544     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981094      -154129.240    -0.999
   6   2s1/2  1/2  -1   2     -38.14981376       154129.222     0.999
                                                     -0.018     0.000

   6   2p3/2 -3/2  -2  10     -31.28254242       -25846.147    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254309        -8615.348    -0.333
   6   2p1/2 -1/2   1   5     -31.70553814       -45067.561     0.332
   6   2p3/2  1/2  -2   6     -31.28254375         8615.416     0.333
   6   2p1/2  1/2   1   2     -31.70553749        45067.496    -0.332
   6   2p3/2  3/2  -2   2     -31.28254442        25846.144     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374453       -21241.447    -1.000
   6   3s1/2  1/2  -1   3      -3.38375171        21241.457     1.000
                                                      0.010    -0.000

   6   3p3/2 -3/2  -2  14      -1.65072833        -2971.040    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073050         -990.235    -0.333
   6   3p1/2 -1/2   1   5      -1.69892522        -5195.201     0.333
   6   3p3/2  1/2  -2   3      -1.65073266          990.460     0.333
   6   3p1/2  1/2   1   3      -1.69892303         5194.972    -0.333
   6   3p3/2  3/2  -2   3      -1.65073483         2971.044     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.005
                                      (S)            -0.005
  *********************************************************


          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   6    -392.04542268     -2023733.478    -0.991
   7   1s1/2  1/2  -1   1    -392.04542255      2023733.471     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.00106298      -180158.170    -0.998
   7   2s1/2  1/2  -1   2     -43.00112598       180157.821     0.998
                                                     -0.349     0.000

   7   2p3/2 -3/2  -2   9     -35.60509322       -30276.060    -0.998
   7   2p3/2 -1/2  -2   4     -35.60510969       -10091.207    -0.333
   7   2p1/2 -1/2   1   5     -36.12541671       -53014.126     0.332
   7   2p3/2  1/2  -2   3     -35.60512616        10092.813     0.333
   7   2p1/2  1/2   1   3     -36.12540058        53012.580    -0.332
   7   2p3/2  3/2  -2   2     -35.60514263        30276.001     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94561354       -25402.688    -1.000
   7   3s1/2  1/2  -1   3      -3.94577636        25402.802     1.000
                                                      0.114    -0.000

   7   3p3/2 -3/2  -2  14      -2.02731565        -3602.802    -1.000
   7   3p3/2 -1/2  -2   3      -2.02736854        -1198.332    -0.336
   7   3p1/2 -1/2   1   5      -2.08892552        -6330.839     0.335
   7   3p3/2  1/2  -2   3      -2.02742151         1203.565     0.331
   7   3p1/2  1/2   1   3      -2.08887238         6325.579    -0.331
   7   3p3/2  3/2  -2   3      -2.02747457         3602.830     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.240
                                      (S)            -0.241
  *********************************************************


          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    -430.21307361     -2312161.102    -0.990
   8   1s1/2  1/2  -1   2    -430.21307585      2312161.035     0.990
                                                     -0.067     0.000

   8   2s1/2 -1/2  -1   7     -48.05766810      -209110.989    -0.998
   8   2s1/2  1/2  -1   3     -48.05807769       209108.709     0.998
                                                     -2.280     0.000

   8   2p3/2 -3/2  -2   9     -40.11238137       -35186.905    -0.998
   8   2p3/2 -1/2  -2   3     -40.11248830       -11723.928    -0.333
   8   2p1/2 -1/2   1   5     -40.74619067       -61888.196     0.332
   8   2p3/2  1/2  -2   3     -40.11259527        11733.888     0.332
   8   2p1/2  1/2   1   3     -40.74608606        61878.626    -0.331
   8   2p3/2  3/2  -2   3     -40.11270228        35186.520     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49607002       -29946.800    -1.000
   8   3s1/2  1/2  -1   3      -4.49703088        29947.795     1.000
                                                      0.995    -0.000

   8   3p3/2 -3/2  -2  14      -2.38869750        -4286.279    -1.000
   8   3p3/2 -1/2  -2   4      -2.38900619        -1414.386    -0.344
   8   3p1/2 -1/2   1   5      -2.46607500        -7580.194     0.344
   8   3p3/2  1/2  -2   3      -2.38931739         1443.730     0.322
   8   3p1/2  1/2   1   3      -2.46576237         7550.625    -0.322
   8   3p3/2  3/2  -2   3      -2.38963116         4286.504     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.346
                                      (S)            -1.352
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000099


 *******************************************************************************
                                <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       -0.0318342864
                  INT       -0.0318342864     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000023602
                  INT       -0.0000023602     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000894
                  INT        0.0000000894     RAT   0.9999999998
 IT   2  charge   DNS       -0.0392965412
                  INT       -0.0392965412     RAT   1.0000000000
 IT   2  spin     DNS        0.0000155277
                  INT        0.0000155277     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000039569
                  INT       -0.0000039569     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932171
                  INT       -0.0197932171     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001405754
                  INT       -0.0001405754     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000049507
                  INT        0.0000049507     RAT   1.0000000000
 IT   4  charge   DNS        0.0014217204
                  INT        0.0014217204     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003675678
                  INT       -0.0003675678     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000042889
                  INT        0.0000042889     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007549
                  INT       -0.0320007549     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000004370
                  INT       -0.0000004370     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000546
                  INT       -0.0000000546     RAT   1.0000000009
 IT   6  charge   DNS       -0.0420109723
                  INT       -0.0420109723     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000250972
                  INT       -0.0000250972     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000032910
                  INT        0.0000032910     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251658276
                  INT       -0.0251658276     RAT   1.0000000000
 IT   7  spin     DNS        0.0001090194
                  INT        0.0001090194     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000047737
                  INT       -0.0000047737     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039391808
                  INT       -0.0039391808     RAT   1.0000000000
 IT   8  spin     DNS        0.0003975441
                  INT        0.0003975441     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000074257
                  INT       -0.0000074257     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000051721
 <SCF>:     TOTDOSEF    33.7341814885  TOTDOSEFX   33.7341814885

 <CHRDNS>:  TOTNOS       9.0000051721  DQ           0.0000051721
 <CHRDNS>:  TOTDOS      33.7341814885  TOTDOSX     33.7341814885


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000517 els.
 E_F CORRECTION     -0.00000015
 NEW FERMI ENERGY    0.69784451


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0001  -0.0000   0.00000  0.00000    -0.13 s     -0.00
  p    1.7508   1.5391    0.0000  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d    1.8096   0.3404    0.0008   0.0001  -0.00011 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0002   0.0000  -0.00003  0.00000   -0.00
 sum   4.1415   2.9884    0.0010   0.0001  -0.00011 -0.00000    -0.13 v+c   -0.13
 E_band         1.28203350 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0002  -0.0000   0.00000  0.00000    -0.06 s      0.02
  p    2.7370   0.6866   -0.0010   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0270  -0.0002   0.00119 -0.00002    -0.00 cor    0.02
  f    0.4132   0.0671    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  18.5897   3.9108   -0.0280  -0.0001   0.00119 -0.00002    -0.07 v+c   -0.05
 E_band         2.19093456 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0000   0.00000  0.00000    -0.25 s      0.28
  p    2.5968   0.7500   -0.0008  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6440   3.5881   -0.0281  -0.0028   0.00073  0.00005     0.02 cor    0.28
  f    0.3968   0.0639    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  21.8619   5.0040   -0.0288  -0.0028   0.00073  0.00004    -0.23 v+c    0.04
 E_band         2.83924554 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0001   0.00000  0.00000    -0.83 s      1.24
  p    2.5595   0.7869   -0.0005  -0.0002   0.00002 -0.00000     0.00 ns    -0.01
  d   19.9870   4.6037    0.0176  -0.0119  -0.00429  0.00012     0.10 cor    1.23
  f    0.3813   0.0610    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  23.1540   6.0846    0.0172  -0.0121  -0.00429  0.00012    -0.73 v+c    0.50
 E_band         3.48417309 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0000  -0.00000 -0.00000     0.12 s      0.00
  p    1.7381   1.5400    0.0003   0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0007  -0.0001   0.00011  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum   4.2169   2.9948   -0.0005  -0.0001   0.00010  0.00000     0.13 v+c    0.13
 E_band         1.27902048 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.01
  p    2.6450   0.6959    0.0009  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0233   0.0001  -0.00103  0.00002     0.00 cor   -0.01
  f    0.4141   0.0674   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  17.7980   3.9171    0.0243  -0.0000  -0.00103  0.00002     0.04 v+c    0.03
 E_band         2.18370709 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0002   0.0000  -0.00000 -0.00000     0.21 s     -0.24
  p    2.5155   0.7582    0.0008  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   18.4384   3.5874    0.0285   0.0024  -0.00075 -0.00004    -0.02 cor   -0.24
  f    0.3975   0.0643   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  21.5844   5.0098    0.0292   0.0024  -0.00075 -0.00004     0.19 v+c   -0.05
 E_band         2.83086801 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0002   0.0001  -0.00000 -0.00000     0.87 s     -1.35
  p    2.4850   0.7937    0.0005   0.0002  -0.00002  0.00000    -0.00 ns     0.01
  d   20.5773   4.6051   -0.0106   0.0131   0.00487 -0.00014    -0.11 cor   -1.35
  f    0.3819   0.0614   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  23.6800   6.0905   -0.0101   0.0134   0.00487 -0.00014     0.75 v+c   -0.59
 E_band         3.47788883 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7342   9.0000             0.0001           -0.00000
 E_band         4.89185383 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384984127176     
 <SCF>:   QEL    21.910820936751897     
 <SCF>:   QEL    23.004044705922897     
 <SCF>:   QEL    24.084587457981851     
 <SCF>:   QEL    12.994823898588619     
 <SCF>:   QEL    21.917051022432886     
 <SCF>:   QEL    23.009827200714984     
 <SCF>:   QEL    24.090486671272149     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918   0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818136

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  5.5848D-06     B =  2.3877D-06
     rms-error for type  2:  V =  6.5383D-06     B =  2.9414D-06
     rms-error for type  3:  V =  2.4403D-06     B =  1.9042D-05
     rms-error for type  4:  V =  3.9056D-06     B =  8.2779D-05
     rms-error for type  5:  V =  1.0747D-05     B =  7.8486D-06
     rms-error for type  6:  V =  5.0876D-06     B =  1.0166D-05
     rms-error for type  7:  V =  3.8124D-06     B =  1.1489D-05
     rms-error for type  8:  V =  6.1319D-06     B =  5.8486D-05
     iter.  58     average:  V =  1.0747D-05     B =  8.2779D-05

     execution time for last iteration        11.109 sec


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


 *******************************************************************************
  58 ERR 0.107E-04 0.828E-04 EF  0.69784 -0.00000 D  33.734 M   0.0001  -0.0000
     ETOT      -3090.29818136    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  =  -1.648

          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    -109.395934     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000090
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634811     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146253     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702010
          Ti     2  22   2  p  3/2     -31.279014     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696476
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042241     2     2    core     -
          V      3  23   2  s  1/2     -42.997825     2     4    core     -
          V      3  23   2  p  1/2     -36.122150
          V      3  23   2  p  3/2     -35.601859     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210959     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055876     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744132
          Cr     4  24   2  p  3/2     -40.110536     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494801     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464255
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399190     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638077     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149812     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705537
          Ti     6  22   2  p  3/2     -31.282543     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383748     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698924
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045420     2     2    core     -
          V      7  23   2  s  1/2     -43.001093     2     4    core     -
          V      7  23   2  p  1/2     -36.125407
          V      7  23   2  p  3/2     -35.605116     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213070     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057870     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746135
          Cr     8  24   2  p  3/2     -40.112538     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465916
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593489      -345273.054    -0.997
   1   1s1/2  1/2  -1   2    -109.39593366       345273.054     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692507       -23342.782    -1.000
   1   2s1/2  1/2  -1   2      -6.75692379        23342.781     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96775490        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775441        -1181.791    -0.333
   1   2p1/2 -1/2   1   5      -4.00008957        -6007.424     0.333
   1   2p3/2  1/2  -2   2      -3.96775391         1181.700     0.333
   1   2p1/2  1/2   1   2      -4.00009006         6007.514    -0.333
   1   2p3/2  3/2  -2   2      -3.96775342         3545.237     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    -355.63481037     -1761354.779    -0.992
   2   1s1/2  1/2  -1   1    -355.63481068      1761354.777     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14625582      -154129.356    -0.999
   2   2s1/2  1/2  -1   2     -38.14624967       154129.391     0.999
                                                      0.035    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901664       -25846.219    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901507        -8615.488    -0.333
   2   2p1/2 -1/2   1   5     -31.70200943       -45067.587     0.332
   2   2p3/2  1/2  -2   2     -31.27901350         8615.327     0.333
   2   2p1/2  1/2   1   2     -31.70201097        45067.742    -0.332
   2   2p3/2  3/2  -2   2     -31.27901193        25846.225     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38108127       -21236.608    -1.000
   2   3s1/2  1/2  -1   3      -3.38106418        21236.596     1.000
                                                     -0.012     0.000

   2   3p3/2 -3/2  -2  14      -1.64831475        -2969.932    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830929         -990.260    -0.333
   2   3p1/2 -1/2   1   5      -1.69647367        -5192.904     0.333
   2   3p3/2  1/2  -2   3      -1.64830383          989.693     0.334
   2   3p1/2  1/2   1   3      -1.69647915         5193.475    -0.333
   2   3p3/2  3/2  -2   3      -1.64829837         2969.928     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.021
                                      (S)             0.022
  *********************************************************


          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    -392.04224146     -2023733.437    -0.991
   3   1s1/2  1/2  -1   1    -392.04224139      2023733.445     0.991
                                                      0.008    -0.000

   3   2s1/2 -1/2  -1   7     -42.99785968      -180157.781    -0.998
   3   2s1/2  1/2  -1   2     -42.99779005       180158.166     0.998
                                                      0.385    -0.000

   3   2p3/2 -3/2  -2   9     -35.60188658       -30276.017    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186835       -10092.905    -0.333
   3   2p1/2 -1/2   1   5     -36.12214145       -53012.532     0.332
   3   2p3/2  1/2  -2   3     -35.60185012        10091.128     0.333
   3   2p1/2  1/2   1   3     -36.12215929        53014.243    -0.332
   3   2p3/2  3/2  -2   2     -35.60183189        30276.082     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94310769       -25399.097    -1.000
   3   3s1/2  1/2  -1   3      -3.94292742        25398.973     1.000
                                                     -0.124     0.000

   3   3p3/2 -3/2  -2  14      -2.02498160        -3601.932    -1.000
   3   3p3/2 -1/2  -2   4      -2.02492279        -1203.550    -0.331
   3   3p1/2 -1/2   1   5      -2.08634954        -6323.764     0.330
   3   3p3/2  1/2  -2   3      -2.02486410         1197.752     0.336
   3   3p1/2  1/2   1   3      -2.08640842         6329.591    -0.336
   3   3p3/2  3/2  -2   3      -2.02480552         3601.902     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.267
                                      (S)             0.268
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000046

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21096000     -2312160.672    -0.990
   4   1s1/2  1/2  -1   2    -430.21095795      2312160.732     0.990
                                                      0.059    -0.000

   4   2s1/2 -1/2  -1   7     -48.05605776      -209108.658    -0.998
   4   2s1/2  1/2  -1   3     -48.05569355       209110.685     0.998
                                                      2.027    -0.000

   4   2p3/2 -3/2  -2   9     -40.11067901       -35186.499    -0.998
   4   2p3/2 -1/2  -2   3     -40.11058385       -11733.322    -0.332
   4   2p1/2 -1/2   1   5     -40.74408546       -61879.082     0.331
   4   2p3/2  1/2  -2   3     -40.11048873        11724.464     0.333
   4   2p1/2  1/2   1   3     -40.74417848        61887.592    -0.332
   4   2p3/2  3/2  -2   3     -40.11039363        35186.842     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.49522876       -29945.736    -1.000
   4   3s1/2  1/2  -1   3      -4.49437352        29944.858     1.000
                                                     -0.879     0.000

   4   3p3/2 -3/2  -2  14      -2.38793054        -4285.962    -1.000
   4   3p3/2 -1/2  -2   4      -2.38765144        -1441.891    -0.324
   4   3p1/2 -1/2   1   5      -2.46411810        -7551.408     0.323
   4   3p3/2  1/2  -2   3      -2.38737437         1415.765     0.343
   4   3p1/2  1/2   1   3      -2.46439643         7577.732    -0.343
   4   3p3/2  3/2  -2   3      -2.38709929         4285.764     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.203
                                      (S)             1.208
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000091

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39918904      -345273.548    -0.997
   5   1s1/2  1/2  -1   2    -109.39919009       345273.549     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.75933909       -23344.556    -1.000
   5   2s1/2  1/2  -1   2      -6.75934013        23344.557     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019261        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019300        -1181.851    -0.333
   5   2p1/2 -1/2   1   6      -4.00253321        -6008.217     0.333
   5   2p3/2  1/2  -2   6      -3.97019339         1181.923     0.333
   5   2p1/2  1/2   1   2      -4.00253282         6008.145    -0.333
   5   2p3/2  3/2  -2   2      -3.97019378         3545.662     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    -355.63807675     -1761354.540    -0.992
   6   1s1/2  1/2  -1   1    -355.63807627      1761354.542     0.992
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981043      -154129.236    -0.999
   6   2s1/2  1/2  -1   2     -38.14981283       154129.221     0.999
                                                     -0.015     0.000

   6   2p3/2 -3/2  -2  10     -31.28254176       -25846.147    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254231        -8615.353    -0.333
   6   2p1/2 -1/2   1   5     -31.70553725       -45067.555     0.332
   6   2p3/2  1/2  -2   2     -31.28254287         8615.410     0.333
   6   2p1/2  1/2   1   2     -31.70553670        45067.500    -0.332
   6   2p3/2  3/2  -2   2     -31.28254343        25846.144     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374540       -21241.447    -1.000
   6   3s1/2  1/2  -1   3      -3.38375136        21241.457     1.000
                                                      0.010    -0.000

   6   3p3/2 -3/2  -2  14      -1.65072918        -2971.040    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073095         -990.256    -0.333
   6   3p1/2 -1/2   1   5      -1.69892527        -5195.180     0.333
   6   3p3/2  1/2  -2   2      -1.65073271          990.439     0.333
   6   3p1/2  1/2   1   2      -1.69892348         5194.993    -0.333
   6   3p3/2  3/2  -2   2      -1.65073448         2971.044     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:  0.00000006

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04542009     -2023733.477    -0.991
   7   1s1/2  1/2  -1   1    -392.04541996      2023733.470     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.00106097      -180158.169    -0.998
   7   2s1/2  1/2  -1   2     -43.00112479       180157.815     0.998
                                                     -0.353     0.000

   7   2p3/2 -3/2  -2   9     -35.60509117       -30276.060    -0.998
   7   2p3/2 -1/2  -2   4     -35.60510785       -10091.197    -0.333
   7   2p1/2 -1/2   1   5     -36.12541507       -53014.135     0.332
   7   2p3/2  1/2  -2   3     -35.60512453        10092.824     0.333
   7   2p1/2  1/2   1   3     -36.12539874        53012.569    -0.332
   7   2p3/2  3/2  -2   2     -35.60514121        30276.000     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94561261       -25402.685    -1.000
   7   3s1/2  1/2  -1   3      -3.94577755        25402.801     1.000
                                                      0.116    -0.000

   7   3p3/2 -3/2  -2  14      -2.02731477        -3602.802    -1.000
   7   3p3/2 -1/2  -2   3      -2.02736834        -1198.298    -0.336
   7   3p1/2 -1/2   1   5      -2.08892601        -6330.872     0.335
   7   3p3/2  1/2  -2   3      -2.02742200         1203.599     0.331
   7   3p1/2  1/2   1   3      -2.08887218         6325.544    -0.331
   7   3p3/2  3/2  -2   3      -2.02747575         3602.830     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.243
                                      (S)            -0.244
  *********************************************************


          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    -430.21306853     -2312161.100    -0.990
   8   1s1/2  1/2  -1   2    -430.21307072      2312161.034     0.990
                                                     -0.066     0.000

   8   2s1/2 -1/2  -1   7     -48.05766815      -209110.963    -0.998
   8   2s1/2  1/2  -1   3     -48.05807108       209108.720     0.998
                                                     -2.243     0.000

   8   2p3/2 -3/2  -2   9     -40.11238041       -35186.901    -0.998
   8   2p3/2 -1/2  -2   3     -40.11248560       -11724.008    -0.333
   8   2p1/2 -1/2   1   5     -40.74618622       -61888.116     0.332
   8   2p3/2  1/2  -2   3     -40.11259083        11733.807     0.332
   8   2p1/2  1/2   1   3     -40.74608331        61878.702    -0.331
   8   2p3/2  3/2  -2   3     -40.11269610        35186.522     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49607796       -29946.806    -1.000
   8   3s1/2  1/2  -1   3      -4.49702331        29947.783     1.000
                                                      0.977    -0.000

   8   3p3/2 -3/2  -2  14      -2.38870519        -4286.280    -1.000
   8   3p3/2 -1/2  -2   4      -2.38900897        -1414.614    -0.344
   8   3p1/2 -1/2   1   5      -2.46607259        -7579.963     0.344
   8   3p3/2  1/2  -2   3      -2.38931517         1443.486     0.322
   8   3p1/2  1/2   1   3      -2.46576499         7550.870    -0.322
   8   3p3/2  3/2  -2   3      -2.38962385         4286.501     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.326
                                      (S)            -1.332
  *********************************************************


          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       -0.0318342874
                  INT       -0.0318342874     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000023900
                  INT       -0.0000023900     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000914
                  INT        0.0000000914     RAT   1.0000000003
 IT   2  charge   DNS       -0.0392965386
                  INT       -0.0392965386     RAT   1.0000000000
 IT   2  spin     DNS        0.0000150256
                  INT        0.0000150256     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000039201
                  INT       -0.0000039201     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932237
                  INT       -0.0197932237     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001375535
                  INT       -0.0001375535     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000047753
                  INT        0.0000047753     RAT   1.0000000000
 IT   4  charge   DNS        0.0014217446
                  INT        0.0014217446     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003604995
                  INT       -0.0003604995     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000041782
                  INT        0.0000041782     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007539
                  INT       -0.0320007539     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000004870
                  INT       -0.0000004870     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000511
                  INT       -0.0000000511     RAT   1.0000000008
 IT   6  charge   DNS       -0.0420109728
                  INT       -0.0420109728     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000249985
                  INT       -0.0000249985     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000031995
                  INT        0.0000031995     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251658196
                  INT       -0.0251658196     RAT   1.0000000000
 IT   7  spin     DNS        0.0001075140
                  INT        0.0001075140     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000047815
                  INT       -0.0000047815     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039391672
                  INT       -0.0039391672     RAT   1.0000000000
 IT   8  spin     DNS        0.0003897307
                  INT        0.0003897307     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000073219
                  INT       -0.0000073219     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000054768
 <SCF>:     TOTDOSEF    33.7341918733  TOTDOSEFX   33.7341918733

 <CHRDNS>:  TOTNOS       9.0000054768  DQ           0.0000054768
 <CHRDNS>:  TOTDOS      33.7341918733  TOTDOSX     33.7341918733


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000548 els.
 E_F CORRECTION     -0.00000016
 NEW FERMI ENERGY    0.69784435


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0001  -0.0000   0.00000  0.00000    -0.13 s     -0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d    1.8096   0.3404    0.0008   0.0001  -0.00011 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum   4.1415   2.9884    0.0010   0.0000  -0.00011 -0.00000    -0.13 v+c   -0.13
 E_band         1.28203312 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0001  -0.0000   0.00000  0.00000    -0.07 s      0.02
  p    2.7370   0.6866   -0.0011   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0266  -0.0002   0.00117 -0.00002    -0.00 cor    0.02
  f    0.4132   0.0671    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  18.5897   3.9108   -0.0276  -0.0001   0.00117 -0.00002    -0.07 v+c   -0.05
 E_band         2.19093405 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0000   0.00000  0.00000    -0.25 s      0.27
  p    2.5968   0.7500   -0.0008  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6440   3.5881   -0.0277  -0.0027   0.00073  0.00004     0.02 cor    0.27
  f    0.3968   0.0639    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  21.8619   5.0040   -0.0284  -0.0027   0.00073  0.00004    -0.23 v+c    0.04
 E_band         2.83924483 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0001   0.00000  0.00000    -0.81 s      1.21
  p    2.5595   0.7869   -0.0005  -0.0002   0.00002 -0.00000     0.00 ns    -0.01
  d   19.9870   4.6037    0.0170  -0.0116  -0.00418  0.00012     0.09 cor    1.20
  f    0.3813   0.0610    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  23.1540   6.0846    0.0166  -0.0119  -0.00419  0.00012    -0.71 v+c    0.49
 E_band         3.48417245 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0000  -0.00000 -0.00000     0.12 s      0.00
  p    1.7381   1.5400    0.0002   0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0007  -0.0001   0.00010  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum   4.2169   2.9948   -0.0005  -0.0001   0.00010  0.00000     0.12 v+c    0.12
 E_band         1.27901992 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.00
  p    2.6450   0.6959    0.0009  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0228   0.0001  -0.00101  0.00002     0.00 cor   -0.00
  f    0.4141   0.0674   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  17.7980   3.9171    0.0236  -0.0000  -0.00101  0.00002     0.03 v+c    0.03
 E_band         2.18370648 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0002   0.0000  -0.00000 -0.00000     0.21 s     -0.24
  p    2.5155   0.7582    0.0007  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   18.4384   3.5874    0.0278   0.0024  -0.00072 -0.00004    -0.02 cor   -0.24
  f    0.3975   0.0643   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  21.5844   5.0098    0.0285   0.0024  -0.00072 -0.00004     0.19 v+c   -0.05
 E_band         2.83086741 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0002   0.0001  -0.00000 -0.00000     0.85 s     -1.33
  p    2.4850   0.7937    0.0004   0.0002  -0.00002  0.00000    -0.00 ns     0.01
  d   20.5773   4.6051   -0.0105   0.0129   0.00480 -0.00014    -0.11 cor   -1.33
  f    0.3819   0.0614   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  23.6800   6.0905   -0.0101   0.0131   0.00480 -0.00014     0.74 v+c   -0.58
 E_band         3.47788818 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7342   9.0000             0.0002           -0.00000
 E_band         4.89185266 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988385315163958     
 <SCF>:   QEL    21.910820815448997     
 <SCF>:   QEL    23.004044657358584     
 <SCF>:   QEL    24.084587467307788     
 <SCF>:   QEL    12.994823568187106     
 <SCF>:   QEL    21.917050795500799     
 <SCF>:   QEL    23.009827428471645     
 <SCF>:   QEL    24.090486768721330     

          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  12.98839  -0.01161  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918   0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459   0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818136

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  9.0390D-06     B =  2.1886D-06
     rms-error for type  2:  V =  2.3802D-06     B =  5.0853D-06
     rms-error for type  3:  V =  2.8341D-06     B =  1.4416D-05
     rms-error for type  4:  V =  6.3434D-06     B =  7.4791D-05
     rms-error for type  5:  V =  8.8652D-06     B =  7.3392D-06
     rms-error for type  6:  V =  1.1354D-06     B =  1.2958D-05
     rms-error for type  7:  V =  1.2737D-06     B =  1.7355D-05
     rms-error for type  8:  V =  6.8215D-06     B =  6.2729D-05
     iter.  59     average:  V =  9.0390D-06     B =  7.4791D-05

     execution time for last iteration        11.106 sec


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


 *******************************************************************************
  59 ERR 0.904E-05 0.748E-04 EF  0.69784 -0.00000 D  33.734 M   0.0002  -0.0000
     ETOT      -3090.29818136    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  =  -1.648

          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    -109.395934     2     2    core     -
          Al     1  13   2  s  1/2      -6.756925     2     4    core     -
          Al     1  13   2  p  1/2      -4.000090
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634810     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146253     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702010
          Ti     2  22   2  p  3/2     -31.279014     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042241     2     2    core     -
          V      3  23   2  s  1/2     -42.997824     2     4    core     -
          V      3  23   2  p  1/2     -36.122150
          V      3  23   2  p  3/2     -35.601859     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210958     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055875     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744131
          Cr     4  24   2  p  3/2     -40.110535     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494801     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464255
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399189     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638076     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149811     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705537
          Ti     6  22   2  p  3/2     -31.282542     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383748     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698924
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045419     2     2    core     -
          V      7  23   2  s  1/2     -43.001092     2     4    core     -
          V      7  23   2  p  1/2     -36.125406
          V      7  23   2  p  3/2     -35.605116     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213068     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057869     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746134
          Cr     8  24   2  p  3/2     -40.112537     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465916
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593437      -345273.053    -0.997
   1   1s1/2  1/2  -1   2    -109.39593316       345273.053     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692526       -23342.782    -1.000
   1   2s1/2  1/2  -1   2      -6.75692399        23342.781     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96775508        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775459        -1181.791    -0.333
   1   2p1/2 -1/2   1   5      -4.00008975        -6007.424     0.333
   1   2p3/2  1/2  -2   2      -3.96775410         1181.701     0.333
   1   2p1/2  1/2   1   2      -4.00009024         6007.514    -0.333
   1   2p3/2  3/2  -2   2      -3.96775361         3545.237     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    -355.63481013     -1761354.779    -0.992
   2   1s1/2  1/2  -1   1    -355.63481044      1761354.777     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14625572      -154129.356    -0.999
   2   2s1/2  1/2  -1   2     -38.14624951       154129.391     0.999
                                                      0.035    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901652       -25846.219    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901494        -8615.488    -0.333
   2   2p1/2 -1/2   1   5     -31.70200928       -45067.586     0.332
   2   2p3/2  1/2  -2   2     -31.27901335         8615.326     0.333
   2   2p1/2  1/2   1   2     -31.70201083        45067.742    -0.332
   2   2p3/2  3/2  -2   2     -31.27901177        25846.225     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38108147       -21236.608    -1.000
   2   3s1/2  1/2  -1   3      -3.38106420        21236.596     1.000
                                                     -0.012     0.000

   2   3p3/2 -3/2  -2  14      -1.64831494        -2969.932    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830942         -990.264    -0.333
   2   3p1/2 -1/2   1   5      -1.69647374        -5192.901     0.333
   2   3p3/2  1/2  -2   3      -1.64830390          989.690     0.334
   2   3p1/2  1/2   1   3      -1.69647928         5193.479    -0.333
   2   3p3/2  3/2  -2   3      -1.64829838         2969.928     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:  0.00000004

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04224094     -2023733.437    -0.991
   3   1s1/2  1/2  -1   1    -392.04224087      2023733.445     0.991
                                                      0.008    -0.000

   3   2s1/2 -1/2  -1   7     -42.99785871      -180157.784    -0.998
   3   2s1/2  1/2  -1   2     -42.99779023       180158.162     0.998
                                                      0.378    -0.000

   3   2p3/2 -3/2  -2   9     -35.60188571       -30276.017    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186778       -10092.891    -0.333
   3   2p1/2 -1/2   1   5     -36.12214118       -53012.546     0.332
   3   2p3/2  1/2  -2   3     -35.60184985        10091.142     0.333
   3   2p1/2  1/2   1   3     -36.12215873        53014.229    -0.332
   3   2p3/2  3/2  -2   2     -35.60183192        30276.081     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94310626       -25399.096    -1.000
   3   3s1/2  1/2  -1   3      -3.94292897        25398.974     1.000
                                                     -0.122     0.000

   3   3p3/2 -3/2  -2  14      -2.02498021        -3601.932    -1.000
   3   3p3/2 -1/2  -2   4      -2.02492237        -1203.502    -0.331
   3   3p1/2 -1/2   1   5      -2.08635008        -6323.812     0.331
   3   3p3/2  1/2  -2   3      -2.02486465         1197.800     0.336
   3   3p1/2  1/2   1   3      -2.08640799         6329.543    -0.336
   3   3p3/2  3/2  -2   3      -2.02480703         3601.902     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.262
                                      (S)             0.264
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000045

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21095884     -2312160.673    -0.990
   4   1s1/2  1/2  -1   2    -430.21095680      2312160.731     0.990
                                                      0.059    -0.000

   4   2s1/2 -1/2  -1   7     -48.05605479      -209108.668    -0.998
   4   2s1/2  1/2  -1   3     -48.05569477       209110.672     0.998
                                                      2.004    -0.000

   4   2p3/2 -3/2  -2   9     -40.11067644       -35186.501    -0.998
   4   2p3/2 -1/2  -2   3     -40.11058238       -11733.271    -0.332
   4   2p1/2 -1/2   1   5     -40.74408506       -61879.131     0.331
   4   2p3/2  1/2  -2   3     -40.11048835        11724.515     0.333
   4   2p1/2  1/2   1   3     -40.74417701        61887.543    -0.332
   4   2p3/2  3/2  -2   3     -40.11039434        35186.839     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.49522389       -29945.731    -1.000
   4   3s1/2  1/2  -1   3      -4.49437855        29944.862     1.000
                                                     -0.869     0.000

   4   3p3/2 -3/2  -2  14      -2.38792580        -4285.961    -1.000
   4   3p3/2 -1/2  -2   4      -2.38764996        -1441.735    -0.324
   4   3p1/2 -1/2   1   5      -2.46411974        -7551.565     0.323
   4   3p3/2  1/2  -2   3      -2.38737610         1415.912     0.343
   4   3p1/2  1/2   1   3      -2.46439485         7577.584    -0.342
   4   3p3/2  3/2  -2   3      -2.38710419         4285.765     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.188
                                      (S)             1.194
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000090

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39918855      -345273.547    -0.997
   5   1s1/2  1/2  -1   2    -109.39918960       345273.548     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.75933932       -23344.556    -1.000
   5   2s1/2  1/2  -1   2      -6.75934035        23344.557     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019282        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019321        -1181.852    -0.333
   5   2p1/2 -1/2   1   6      -4.00253341        -6008.216     0.333
   5   2p3/2  1/2  -2   6      -3.97019359         1181.923     0.333
   5   2p1/2  1/2   1   2      -4.00253303         6008.146    -0.333
   5   2p3/2  3/2  -2   2      -3.97019398         3545.662     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    -355.63807641     -1761354.539    -0.992
   6   1s1/2  1/2  -1   1    -355.63807594      1761354.542     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981035      -154129.235    -0.999
   6   2s1/2  1/2  -1   2     -38.14981260       154129.221     0.999
                                                     -0.015     0.000

   6   2p3/2 -3/2  -2  10     -31.28254164       -25846.146    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254216        -8615.355    -0.333
   6   2p1/2 -1/2   1   5     -31.70553705       -45067.552     0.332
   6   2p3/2  1/2  -2   2     -31.28254268         8615.408     0.333
   6   2p1/2  1/2   1   2     -31.70553654        45067.502    -0.332
   6   2p3/2  3/2  -2   2     -31.28254320        25846.144     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374573       -21241.448    -1.000
   6   3s1/2  1/2  -1   3      -3.38375125        21241.457     1.000
                                                      0.010    -0.000

   6   3p3/2 -3/2  -2  14      -1.65072950        -2971.041    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073112         -990.263    -0.333
   6   3p1/2 -1/2   1   5      -1.69892530        -5195.173     0.333
   6   3p3/2  1/2  -2   2      -1.65073275          990.432     0.333
   6   3p1/2  1/2   1   2      -1.69892365         5195.000    -0.333
   6   3p3/2  3/2  -2   2      -1.65073437         2971.044     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:  0.00000007

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04541952     -2023733.476    -0.991
   7   1s1/2  1/2  -1   1    -392.04541938      2023733.470     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.00106049      -180158.168    -0.998
   7   2s1/2  1/2  -1   2     -43.00112447       180157.814     0.998
                                                     -0.354     0.000

   7   2p3/2 -3/2  -2   9     -35.60509068       -30276.060    -0.998
   7   2p3/2 -1/2  -2   4     -35.60510740       -10091.195    -0.333
   7   2p1/2 -1/2   1   5     -36.12541466       -53014.137     0.332
   7   2p3/2  1/2  -2   3     -35.60512413        10092.826     0.333
   7   2p1/2  1/2   1   3     -36.12539829        53012.567    -0.332
   7   2p3/2  3/2  -2   2     -35.60514085        30276.000     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94561245       -25402.685    -1.000
   7   3s1/2  1/2  -1   3      -3.94577784        25402.801     1.000
                                                      0.116    -0.000

   7   3p3/2 -3/2  -2  14      -2.02731461        -3602.802    -1.000
   7   3p3/2 -1/2  -2   3      -2.02736833        -1198.291    -0.336
   7   3p1/2 -1/2   1   5      -2.08892615        -6330.879     0.335
   7   3p3/2  1/2  -2   3      -2.02742214         1203.606     0.331
   7   3p1/2  1/2   1   3      -2.08887217         6325.536    -0.331
   7   3p3/2  3/2  -2   3      -2.02747604         3602.830     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.243
                                      (S)            -0.245
  *********************************************************


          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    -430.21306735     -2312161.100    -0.990
   8   1s1/2  1/2  -1   2    -430.21306951      2312161.035     0.990
                                                     -0.065     0.000

   8   2s1/2 -1/2  -1   7     -48.05766896      -209110.952    -0.998
   8   2s1/2  1/2  -1   3     -48.05806853       209108.728     0.998
                                                     -2.224     0.000

   8   2p3/2 -3/2  -2   9     -40.11238079       -35186.899    -0.998
   8   2p3/2 -1/2  -2   3     -40.11248510       -11724.049    -0.333
   8   2p1/2 -1/2   1   5     -40.74618484       -61888.076     0.332
   8   2p3/2  1/2  -2   3     -40.11258945        11733.766     0.332
   8   2p1/2  1/2   1   3     -40.74608280        61878.741    -0.331
   8   2p3/2  3/2  -2   3     -40.11269384        35186.523     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49608196       -29946.810    -1.000
   8   3s1/2  1/2  -1   3      -4.49701947        29947.778     1.000
                                                      0.968    -0.000

   8   3p3/2 -3/2  -2  14      -2.38870908        -4286.281    -1.000
   8   3p3/2 -1/2  -2   4      -2.38901036        -1414.729    -0.344
   8   3p1/2 -1/2   1   5      -2.46607136        -7579.847     0.344
   8   3p3/2  1/2  -2   3      -2.38931402         1443.362     0.323
   8   3p1/2  1/2   1   3      -2.46576630         7550.995    -0.322
   8   3p3/2  3/2  -2   3      -2.38962013         4286.500     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.315
                                      (S)            -1.321
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000096


 *******************************************************************************
                                <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       -0.0318342777
                  INT       -0.0318342777     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000023979
                  INT       -0.0000023979     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000920
                  INT        0.0000000920     RAT   1.0000000005
 IT   2  charge   DNS       -0.0392965950
                  INT       -0.0392965950     RAT   1.0000000000
 IT   2  spin     DNS        0.0000148114
                  INT        0.0000148114     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000038991
                  INT       -0.0000038991     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932603
                  INT       -0.0197932603     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001361249
                  INT       -0.0001361249     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000046982
                  INT        0.0000046982     RAT   1.0000000000
 IT   4  charge   DNS        0.0014217718
                  INT        0.0014217718     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003570112
                  INT       -0.0003570112     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000041270
                  INT        0.0000041270     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007461
                  INT       -0.0320007461     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000005061
                  INT       -0.0000005061     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000496
                  INT       -0.0000000496     RAT   0.9999999997
 IT   6  charge   DNS       -0.0420110119
                  INT       -0.0420110119     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000249043
                  INT       -0.0000249043     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000031564
                  INT        0.0000031564     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251658388
                  INT       -0.0251658388     RAT   1.0000000000
 IT   7  spin     DNS        0.0001066947
                  INT        0.0001066947     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000047745
                  INT       -0.0000047745     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039391467
                  INT       -0.0039391467     RAT   1.0000000000
 IT   8  spin     DNS        0.0003859185
                  INT        0.0003859185     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000072669
                  INT       -0.0000072669     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000019374
 <SCF>:     TOTDOSEF    33.7342299377  TOTDOSEFX   33.7342299377

 <CHRDNS>:  TOTNOS       9.0000019374  DQ           0.0000019374
 <CHRDNS>:  TOTDOS      33.7342299377  TOTDOSX     33.7342299377


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000194 els.
 E_F CORRECTION     -0.00000006
 NEW FERMI ENERGY    0.69784430


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0001  -0.0000   0.00000  0.00000    -0.13 s     -0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d    1.8096   0.3404    0.0008   0.0001  -0.00011 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum   4.1415   2.9884    0.0009   0.0000  -0.00011 -0.00000    -0.13 v+c   -0.13
 E_band         1.28203295 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0001  -0.0000   0.00000  0.00000    -0.07 s      0.02
  p    2.7370   0.6866   -0.0011   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0264  -0.0002   0.00116 -0.00002    -0.00 cor    0.02
  f    0.4132   0.0671    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  18.5898   3.9108   -0.0274  -0.0001   0.00116 -0.00002    -0.07 v+c   -0.05
 E_band         2.19093387 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0000   0.00000  0.00000    -0.25 s      0.26
  p    2.5968   0.7500   -0.0008  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6440   3.5881   -0.0275  -0.0027   0.00073  0.00004     0.02 cor    0.26
  f    0.3968   0.0639    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  21.8620   5.0040   -0.0282  -0.0027   0.00073  0.00004    -0.23 v+c    0.04
 E_band         2.83924457 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0001   0.00000  0.00000    -0.80 s      1.19
  p    2.5595   0.7869   -0.0005  -0.0002   0.00002 -0.00000     0.00 ns    -0.01
  d   19.9870   4.6037    0.0167  -0.0115  -0.00413  0.00012     0.09 cor    1.19
  f    0.3813   0.0610    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  23.1541   6.0846    0.0163  -0.0117  -0.00413  0.00012    -0.70 v+c    0.48
 E_band         3.48417222 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0000  -0.00000 -0.00000     0.12 s      0.00
  p    1.7381   1.5400    0.0002   0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0007  -0.0001   0.00010  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum   4.2169   2.9948   -0.0005  -0.0001   0.00010  0.00000     0.12 v+c    0.12
 E_band         1.27901977 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.00
  p    2.6450   0.6959    0.0009  -0.0001  -0.00002  0.00000     0.00 ns    -0.00
  d   14.5034   2.5954    0.0225   0.0001  -0.00100  0.00002     0.00 cor   -0.00
  f    0.4141   0.0674   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  17.7980   3.9171    0.0233  -0.0000  -0.00100  0.00002     0.03 v+c    0.03
 E_band         2.18370634 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0002   0.0000  -0.00000 -0.00000     0.21 s     -0.24
  p    2.5155   0.7582    0.0007  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   18.4384   3.5874    0.0275   0.0024  -0.00071 -0.00004    -0.02 cor   -0.24
  f    0.3975   0.0643   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  21.5844   5.0098    0.0282   0.0024  -0.00071 -0.00004     0.19 v+c   -0.05
 E_band         2.83086723 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0002   0.0001  -0.00000 -0.00000     0.84 s     -1.32
  p    2.4850   0.7937    0.0004   0.0002  -0.00002  0.00000    -0.00 ns     0.01
  d   20.5773   4.6051   -0.0105   0.0128   0.00476 -0.00014    -0.11 cor   -1.32
  f    0.3819   0.0614   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  23.6801   6.0905   -0.0101   0.0130   0.00476 -0.00014     0.73 v+c   -0.58
 E_band         3.47788789 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7342   9.0000             0.0002           -0.00001
 E_band         4.89185227 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988385277408131     
 <SCF>:   QEL    21.910820804336232     
 <SCF>:   QEL    23.004044634259920     
 <SCF>:   QEL    24.084587453797159     
 <SCF>:   QEL    12.994823630200079     
 <SCF>:   QEL    21.917050842025994     
 <SCF>:   QEL    23.009827532252292     
 <SCF>:   QEL    24.090486642830168     

          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  12.98839  -0.01161   0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918   0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459   0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818136

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.0373D-05     B =  2.2038D-06
     rms-error for type  2:  V =  2.5995D-06     B =  5.9424D-06
     rms-error for type  3:  V =  3.3101D-06     B =  1.2618D-05
     rms-error for type  4:  V =  7.3368D-06     B =  7.1391D-05
     rms-error for type  5:  V =  6.9491D-06     B =  7.0565D-06
     rms-error for type  6:  V =  1.3744D-06     B =  1.3809D-05
     rms-error for type  7:  V =  2.7467D-06     B =  1.9652D-05
     rms-error for type  8:  V =  5.2456D-06     B =  6.4439D-05
     iter.  60     average:  V =  1.0373D-05     B =  7.1391D-05

     execution time for last iteration        11.103 sec


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


 *******************************************************************************
  60 ERR 0.104E-04 0.714E-04 EF  0.69784 -0.00000 D  33.734 M   0.0002  -0.0000
     ETOT      -3090.29818136    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  =  -1.648

          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    -109.395933     2     2    core     -
          Al     1  13   2  s  1/2      -6.756925     2     4    core     -
          Al     1  13   2  p  1/2      -4.000090
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634812     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146253     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702011
          Ti     2  22   2  p  3/2     -31.279015     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042242     2     2    core     -
          V      3  23   2  s  1/2     -42.997825     2     4    core     -
          V      3  23   2  p  1/2     -36.122150
          V      3  23   2  p  3/2     -35.601859     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210959     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055875     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744131
          Cr     4  24   2  p  3/2     -40.110536     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494801     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464255
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399189     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970194     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638077     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149812     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705537
          Ti     6  22   2  p  3/2     -31.282543     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045420     2     2    core     -
          V      7  23   2  s  1/2     -43.001093     2     4    core     -
          V      7  23   2  p  1/2     -36.125407
          V      7  23   2  p  3/2     -35.605116     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213070     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057869     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746134
          Cr     8  24   2  p  3/2     -40.112538     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465916
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593397      -345273.052    -0.997
   1   1s1/2  1/2  -1   2    -109.39593277       345273.052     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692521       -23342.782    -1.000
   1   2s1/2  1/2  -1   2      -6.75692395        23342.781     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96775502        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775454        -1181.790    -0.333
   1   2p1/2 -1/2   1   5      -4.00008971        -6007.425     0.333
   1   2p3/2  1/2  -2   6      -3.96775405         1181.701     0.333
   1   2p1/2  1/2   1   2      -4.00009019         6007.513    -0.333
   1   2p3/2  3/2  -2   2      -3.96775357         3545.237     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    -355.63481150     -1761354.780    -0.992
   2   1s1/2  1/2  -1   1    -355.63481180      1761354.778     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14625625      -154129.357    -0.999
   2   2s1/2  1/2  -1   2     -38.14625010       154129.392     0.999
                                                      0.035    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901715       -25846.219    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901558        -8615.488    -0.333
   2   2p1/2 -1/2   1   5     -31.70200994       -45067.587     0.332
   2   2p3/2  1/2  -2   2     -31.27901401         8615.327     0.333
   2   2p1/2  1/2   1   2     -31.70201148        45067.742    -0.332
   2   2p3/2  3/2  -2   2     -31.27901244        25846.225     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38108148       -21236.609    -1.000
   2   3s1/2  1/2  -1   3      -3.38106437        21236.597     1.000
                                                     -0.012     0.000

   2   3p3/2 -3/2  -2  14      -1.64831495        -2969.932    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830947         -990.261    -0.333
   2   3p1/2 -1/2   1   5      -1.69647384        -5192.904     0.333
   2   3p3/2  1/2  -2   3      -1.64830400          989.693     0.334
   2   3p1/2  1/2   1   3      -1.69647933         5193.476    -0.333
   2   3p3/2  3/2  -2   3      -1.64829853         2969.928     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:  0.00000004

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04224163     -2023733.438    -0.991
   3   1s1/2  1/2  -1   1    -392.04224156      2023733.446     0.991
                                                      0.008    -0.000

   3   2s1/2 -1/2  -1   7     -42.99785813      -180157.788    -0.998
   3   2s1/2  1/2  -1   2     -42.99779093       180158.159     0.998
                                                      0.371    -0.000

   3   2p3/2 -3/2  -2   9     -35.60188534       -30276.018    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186775       -10092.874    -0.333
   3   2p1/2 -1/2   1   5     -36.12214148       -53012.562     0.332
   3   2p3/2  1/2  -2   3     -35.60185015        10091.159     0.333
   3   2p1/2  1/2   1   3     -36.12215871        53014.214    -0.332
   3   2p3/2  3/2  -2   2     -35.60183256        30276.081     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94310457       -25399.095    -1.000
   3   3s1/2  1/2  -1   3      -3.94293062        25398.975     1.000
                                                     -0.120     0.000

   3   3p3/2 -3/2  -2  14      -2.02497858        -3601.931    -1.000
   3   3p3/2 -1/2  -2   4      -2.02492183        -1203.448    -0.331
   3   3p1/2 -1/2   1   5      -2.08635062        -6323.866     0.331
   3   3p3/2  1/2  -2   3      -2.02486519         1197.853     0.336
   3   3p1/2  1/2   1   3      -2.08640744         6329.489    -0.335
   3   3p3/2  3/2  -2   3      -2.02480865         3601.903     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.257
                                      (S)             0.259
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000044

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21096031     -2312160.675    -0.990
   4   1s1/2  1/2  -1   2    -430.21095830      2312160.733     0.990
                                                      0.058    -0.000

   4   2s1/2 -1/2  -1   7     -48.05605202      -209108.687    -0.998
   4   2s1/2  1/2  -1   3     -48.05569802       209110.657     0.998
                                                      1.970    -0.000

   4   2p3/2 -3/2  -2   9     -40.11067444       -35186.504    -0.998
   4   2p3/2 -1/2  -2   3     -40.11058196       -11733.198    -0.332
   4   2p1/2 -1/2   1   5     -40.74408620       -61879.202     0.331
   4   2p3/2  1/2  -2   3     -40.11048950        11724.588     0.333
   4   2p1/2  1/2   1   3     -40.74417661        61887.474    -0.332
   4   2p3/2  3/2  -2   3     -40.11039707        35186.837     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.49521678       -29945.724    -1.000
   4   3s1/2  1/2  -1   3      -4.49438569        29944.869     1.000
                                                     -0.855     0.000

   4   3p3/2 -3/2  -2  14      -2.38791888        -4285.960    -1.000
   4   3p3/2 -1/2  -2   4      -2.38764774        -1441.510    -0.324
   4   3p1/2 -1/2   1   5      -2.46412202        -7551.792     0.324
   4   3p3/2  1/2  -2   3      -2.38737851         1416.123     0.343
   4   3p1/2  1/2   1   3      -2.46439248         7577.372    -0.342
   4   3p3/2  3/2  -2   3      -2.38711115         4285.766     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.168
                                      (S)             1.173
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000088

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39918832      -345273.547    -0.997
   5   1s1/2  1/2  -1   2    -109.39918935       345273.547     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.75933946       -23344.556    -1.000
   5   2s1/2  1/2  -1   2      -6.75934047        23344.557     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019295        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019334        -1181.852    -0.333
   5   2p1/2 -1/2   1   6      -4.00253354        -6008.216     0.333
   5   2p3/2  1/2  -2   6      -3.97019372         1181.922     0.333
   5   2p1/2  1/2   1   2      -4.00253315         6008.146    -0.333
   5   2p3/2  3/2  -2   2      -3.97019410         3545.662     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    -355.63807768     -1761354.540    -0.992
   6   1s1/2  1/2  -1   1    -355.63807722      1761354.543     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981090      -154129.236    -0.999
   6   2s1/2  1/2  -1   2     -38.14981309       154129.222     0.999
                                                     -0.014     0.000

   6   2p3/2 -3/2  -2  10     -31.28254226       -25846.147    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254277        -8615.356    -0.333
   6   2p1/2 -1/2   1   5     -31.70553765       -45067.552     0.332
   6   2p3/2  1/2  -2   2     -31.28254327         8615.408     0.333
   6   2p1/2  1/2   1   2     -31.70553716        45067.503    -0.332
   6   2p3/2  3/2  -2   2     -31.28254378        25846.144     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374589       -21241.448    -1.000
   6   3s1/2  1/2  -1   3      -3.38375128        21241.458     1.000
                                                      0.009    -0.000

   6   3p3/2 -3/2  -2  14      -1.65072964        -2971.041    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073123         -990.265    -0.333
   6   3p1/2 -1/2   1   5      -1.69892536        -5195.171     0.333
   6   3p3/2  1/2  -2   2      -1.65073281          990.430     0.333
   6   3p1/2  1/2   1   2      -1.69892376         5195.003    -0.333
   6   3p3/2  3/2  -2   2      -1.65073439         2971.044     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:  0.00000007

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04542024     -2023733.477    -0.991
   7   1s1/2  1/2  -1   1    -392.04542010      2023733.471     0.991
                                                     -0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.00106076      -180158.168    -0.998
   7   2s1/2  1/2  -1   2     -43.00112439       180157.816     0.998
                                                     -0.353     0.000

   7   2p3/2 -3/2  -2   9     -35.60509098       -30276.060    -0.998
   7   2p3/2 -1/2  -2   4     -35.60510762       -10091.199    -0.333
   7   2p1/2 -1/2   1   5     -36.12541479       -53014.133     0.332
   7   2p3/2  1/2  -2   3     -35.60512425        10092.821     0.333
   7   2p1/2  1/2   1   3     -36.12539850        53012.572    -0.332
   7   2p3/2  3/2  -2   2     -35.60514088        30276.000     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94561289       -25402.685    -1.000
   7   3s1/2  1/2  -1   3      -3.94577739        25402.801     1.000
                                                      0.116    -0.000

   7   3p3/2 -3/2  -2  14      -2.02731506        -3602.802    -1.000
   7   3p3/2 -1/2  -2   3      -2.02736848        -1198.305    -0.336
   7   3p1/2 -1/2   1   5      -2.08892601        -6330.865     0.335
   7   3p3/2  1/2  -2   3      -2.02742200         1203.592     0.331
   7   3p1/2  1/2   1   3      -2.08887232         6325.551    -0.331
   7   3p3/2  3/2  -2   3      -2.02747561         3602.830     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.242
                                      (S)            -0.243
  *********************************************************


          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    -430.21306894     -2312161.102    -0.990
   8   1s1/2  1/2  -1   2    -430.21307106      2312161.037     0.990
                                                     -0.064     0.000

   8   2s1/2 -1/2  -1   7     -48.05767194      -209110.939    -0.998
   8   2s1/2  1/2  -1   3     -48.05806613       209108.745     0.998
                                                     -2.194     0.000

   8   2p3/2 -3/2  -2   9     -40.11238332       -35186.897    -0.998
   8   2p3/2 -1/2  -2   3     -40.11248624       -11724.114    -0.333
   8   2p1/2 -1/2   1   5     -40.74618459       -61888.014     0.332
   8   2p3/2  1/2  -2   3     -40.11258918        11733.700     0.332
   8   2p1/2  1/2   1   3     -40.74608392        61878.805    -0.331
   8   2p3/2  3/2  -2   3     -40.11269216        35186.526     0.998
                                                      0.006     0.000

   8   3s1/2 -1/2  -1  11      -4.49608826       -29946.817    -1.000
   8   3s1/2  1/2  -1   3      -4.49701323        29947.771     1.000
                                                      0.954    -0.000

   8   3p3/2 -3/2  -2  14      -2.38871519        -4286.283    -1.000
   8   3p3/2 -1/2  -2   4      -2.38901249        -1414.913    -0.344
   8   3p1/2 -1/2   1   5      -2.46606929        -7579.661     0.343
   8   3p3/2  1/2  -2   3      -2.38931210         1443.165     0.323
   8   3p1/2  1/2   1   3      -2.46576831         7551.194    -0.323
   8   3p3/2  3/2  -2   3      -2.38961408         4286.499     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.298
                                      (S)            -1.304
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000095


 *******************************************************************************
                                <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       -0.0318342725
                  INT       -0.0318342725     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000023922
                  INT       -0.0000023922     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000919
                  INT        0.0000000919     RAT   1.0000000005
 IT   2  charge   DNS       -0.0392966236
                  INT       -0.0392966236     RAT   1.0000000000
 IT   2  spin     DNS        0.0000145848
                  INT        0.0000145848     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000038599
                  INT       -0.0000038599     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932781
                  INT       -0.0197932781     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001341137
                  INT       -0.0001341137     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000046062
                  INT        0.0000046062     RAT   1.0000000000
 IT   4  charge   DNS        0.0014217938
                  INT        0.0014217938     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003516672
                  INT       -0.0003516672     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000040587
                  INT        0.0000040587     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007431
                  INT       -0.0320007431     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000005207
                  INT       -0.0000005207     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000481
                  INT       -0.0000000481     RAT   1.0000000010
 IT   6  charge   DNS       -0.0420110289
                  INT       -0.0420110289     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000246261
                  INT       -0.0000246261     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000030956
                  INT        0.0000030956     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251658486
                  INT       -0.0251658486     RAT   1.0000000000
 IT   7  spin     DNS        0.0001052302
                  INT        0.0001052302     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000047344
                  INT       -0.0000047344     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039391380
                  INT       -0.0039391380     RAT   1.0000000000
 IT   8  spin     DNS        0.0003801976
                  INT        0.0003801976     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000071718
                  INT       -0.0000071718     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001598
 <SCF>:     TOTDOSEF    33.7342475548  TOTDOSEFX   33.7342475548

 <CHRDNS>:  TOTNOS       9.0000001598  DQ           0.0000001598
 <CHRDNS>:  TOTDOS      33.7342475548  TOTDOSX     33.7342475548


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000016 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69784429


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0001  -0.0000   0.00000  0.00000    -0.12 s     -0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d    1.8096   0.3404    0.0008   0.0001  -0.00011 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum   4.1415   2.9884    0.0009   0.0000  -0.00010 -0.00000    -0.13 v+c   -0.13
 E_band         1.28203286 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0001  -0.0000   0.00000  0.00000    -0.07 s      0.02
  p    2.7370   0.6866   -0.0011   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0261  -0.0002   0.00114 -0.00002    -0.00 cor    0.02
  f    0.4132   0.0671    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  18.5898   3.9108   -0.0271  -0.0001   0.00114 -0.00002    -0.07 v+c   -0.05
 E_band         2.19093380 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0000   0.00000  0.00000    -0.24 s      0.26
  p    2.5968   0.7500   -0.0008  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6440   3.5881   -0.0272  -0.0026   0.00072  0.00004     0.02 cor    0.26
  f    0.3968   0.0639    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  21.8620   5.0040   -0.0279  -0.0026   0.00072  0.00004    -0.22 v+c    0.03
 E_band         2.83924453 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0001   0.00000  0.00000    -0.79 s      1.17
  p    2.5595   0.7869   -0.0005  -0.0002   0.00002 -0.00000     0.00 ns    -0.01
  d   19.9870   4.6037    0.0164  -0.0113  -0.00406  0.00012     0.09 cor    1.17
  f    0.3813   0.0610    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  23.1541   6.0846    0.0159  -0.0115  -0.00406  0.00012    -0.69 v+c    0.47
 E_band         3.48417233 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0000  -0.00000 -0.00000     0.12 s      0.00
  p    1.7381   1.5400    0.0002   0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0007  -0.0001   0.00010  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum   4.2169   2.9948   -0.0006  -0.0001   0.00010  0.00000     0.12 v+c    0.12
 E_band         1.27901981 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.00
  p    2.6450   0.6959    0.0008  -0.0001  -0.00002  0.00000     0.00 ns    -0.00
  d   14.5034   2.5954    0.0221   0.0001  -0.00098  0.00002     0.00 cor   -0.00
  f    0.4141   0.0674   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  17.7980   3.9171    0.0229  -0.0000  -0.00098  0.00002     0.03 v+c    0.03
 E_band         2.18370636 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0002   0.0000  -0.00000 -0.00000     0.20 s     -0.24
  p    2.5155   0.7582    0.0007  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   18.4384   3.5874    0.0270   0.0024  -0.00069 -0.00004    -0.02 cor   -0.24
  f    0.3975   0.0643   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  21.5844   5.0098    0.0277   0.0024  -0.00070 -0.00004     0.19 v+c   -0.06
 E_band         2.83086725 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0002   0.0001  -0.00000 -0.00000     0.83 s     -1.30
  p    2.4850   0.7937    0.0004   0.0002  -0.00002  0.00000    -0.00 ns     0.01
  d   20.5773   4.6051   -0.0104   0.0126   0.00470 -0.00014    -0.10 cor   -1.30
  f    0.3819   0.0614   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  23.6801   6.0905   -0.0100   0.0128   0.00470 -0.00014     0.72 v+c   -0.57
 E_band         3.47788789 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7342   9.0000             0.0002           -0.00001
 E_band         4.89185226 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384997211917     
 <SCF>:   QEL    21.910820638769565     
 <SCF>:   QEL    23.004044676254914     
 <SCF>:   QEL    24.084587670586501     
 <SCF>:   QEL    12.994823832483402     
 <SCF>:   QEL    21.917050817156181     
 <SCF>:   QEL    23.009827628014488     
 <SCF>:   QEL    24.090486588303349     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459   0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818136

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  8.3436D-06     B =  2.4744D-06
     rms-error for type  2:  V =  2.5566D-06     B =  6.0770D-06
     rms-error for type  3:  V =  2.7900D-06     B =  1.1253D-05
     rms-error for type  4:  V =  4.7962D-06     B =  6.7068D-05
     rms-error for type  5:  V =  5.2162D-06     B =  6.4414D-06
     rms-error for type  6:  V =  2.1021D-06     B =  1.3595D-05
     rms-error for type  7:  V =  3.6954D-06     B =  2.1385D-05
     rms-error for type  8:  V =  4.5371D-06     B =  6.6364D-05
     iter.  61     average:  V =  8.3436D-06     B =  6.7068D-05

     execution time for last iteration        11.107 sec


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


 *******************************************************************************
  61 ERR 0.834E-05 0.671E-04 EF  0.69784 -0.00000 D  33.734 M   0.0002  -0.0000
     ETOT      -3090.29818136    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  =  -1.648

          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    -109.395933     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634817     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146255     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702013
          Ti     2  22   2  p  3/2     -31.279017     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042246     2     2    core     -
          V      3  23   2  s  1/2     -42.997826     2     4    core     -
          V      3  23   2  p  1/2     -36.122152
          V      3  23   2  p  3/2     -35.601861     6    10    core     -
          V      3  23   3  s  1/2      -3.943017     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024893     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210968     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055878     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744135
          Cr     4  24   2  p  3/2     -40.110540     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494801     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464255
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399189     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970194     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638083     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149814     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705540
          Ti     6  22   2  p  3/2     -31.282546     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045424     2     2    core     -
          V      7  23   2  s  1/2     -43.001094     2     4    core     -
          V      7  23   2  p  1/2     -36.125409
          V      7  23   2  p  3/2     -35.605118     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213079     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057873     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746138
          Cr     8  24   2  p  3/2     -40.112542     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465916
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593397      -345273.053    -0.997
   1   1s1/2  1/2  -1   2    -109.39593281       345273.053     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692458       -23342.782    -1.000
   1   2s1/2  1/2  -1   2      -6.75692337        23342.782     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96775441        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775395        -1181.788    -0.333
   1   2p1/2 -1/2   1   5      -4.00008914        -6007.427     0.333
   1   2p3/2  1/2  -2   6      -3.96775348         1181.703     0.333
   1   2p1/2  1/2   1   2      -4.00008960         6007.511    -0.333
   1   2p3/2  3/2  -2   2      -3.96775302         3545.237     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    -355.63481665     -1761354.784    -0.992
   2   1s1/2  1/2  -1   1    -355.63481694      1761354.782     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14625824      -154129.364    -0.999
   2   2s1/2  1/2  -1   2     -38.14625246       154129.397     0.999
                                                      0.033    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901951       -25846.221    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901804        -8615.483    -0.333
   2   2p1/2 -1/2   1   5     -31.70201253       -45067.595     0.332
   2   2p3/2  1/2  -2   2     -31.27901657         8615.332     0.333
   2   2p1/2  1/2   1   2     -31.70201397        45067.740    -0.332
   2   2p3/2  3/2  -2   2     -31.27901509        25846.226     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38108099       -21236.611    -1.000
   2   3s1/2  1/2  -1   3      -3.38106496        21236.600     1.000
                                                     -0.011     0.000

   2   3p3/2 -3/2  -2  14      -1.64831443        -2969.932    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830931         -990.243    -0.333
   2   3p1/2 -1/2   1   5      -1.69647404        -5192.923     0.333
   2   3p3/2  1/2  -2   3      -1.64830419          989.711     0.334
   2   3p1/2  1/2   1   3      -1.69647918         5193.459    -0.333
   2   3p3/2  3/2  -2   3      -1.64829907         2969.929     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.020
                                      (S)             0.020
  *********************************************************


          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    -392.04224557     -2023733.442    -0.991
   3   1s1/2  1/2  -1   1    -392.04224550      2023733.449     0.991
                                                      0.007    -0.000

   3   2s1/2 -1/2  -1   7     -42.99785870      -180157.798    -0.998
   3   2s1/2  1/2  -1   2     -42.99779320       180158.160     0.998
                                                      0.362    -0.000

   3   2p3/2 -3/2  -2   9     -35.60188638       -30276.020    -0.998
   3   2p3/2 -1/2  -2   4     -35.60186923       -10092.853    -0.333
   3   2p1/2 -1/2   1   5     -36.12214343       -53012.585     0.332
   3   2p3/2  1/2  -2   3     -35.60185209        10091.181     0.333
   3   2p1/2  1/2   1   3     -36.12216022        53014.195    -0.332
   3   2p3/2  3/2  -2   2     -35.60183494        30276.081     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94310222       -25399.094    -1.000
   3   3s1/2  1/2  -1   3      -3.94293269        25398.977     1.000
                                                     -0.117     0.000

   3   3p3/2 -3/2  -2  14      -2.02497628        -3601.931    -1.000
   3   3p3/2 -1/2  -2   4      -2.02492099        -1203.376    -0.331
   3   3p1/2 -1/2   1   5      -2.08635121        -6323.939     0.331
   3   3p3/2  1/2  -2   3      -2.02486579         1197.923     0.336
   3   3p1/2  1/2   1   3      -2.08640658         6329.419    -0.335
   3   3p3/2  3/2  -2   3      -2.02481069         3601.903     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.251
                                      (S)             0.252
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000043

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21096865     -2312160.683    -0.990
   4   1s1/2  1/2  -1   2    -430.21096668      2312160.739     0.990
                                                      0.056    -0.000

   4   2s1/2 -1/2  -1   7     -48.05604958      -209108.730    -0.998
   4   2s1/2  1/2  -1   3     -48.05570707       209110.636     0.998
                                                      1.907    -0.000

   4   2p3/2 -3/2  -2   9     -40.11067385       -35186.512    -0.998
   4   2p3/2 -1/2  -2   3     -40.11058437       -11733.059    -0.332
   4   2p1/2 -1/2   1   5     -40.74409162       -61879.340     0.331
   4   2p3/2  1/2  -2   3     -40.11049491        11724.728     0.333
   4   2p1/2  1/2   1   3     -40.74417911        61887.344    -0.332
   4   2p3/2  3/2  -2   3     -40.11040548        35186.834     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.49520316       -29945.713    -1.000
   4   3s1/2  1/2  -1   3      -4.49439920        29944.884     1.000
                                                     -0.829     0.000

   4   3p3/2 -3/2  -2  14      -2.38790563        -4285.957    -1.000
   4   3p3/2 -1/2  -2   4      -2.38764341        -1441.082    -0.324
   4   3p1/2 -1/2   1   5      -2.46412628        -7552.223     0.324
   4   3p3/2  1/2  -2   3      -2.38738298         1416.526     0.342
   4   3p1/2  1/2   1   3      -2.46438791         7576.967    -0.342
   4   3p3/2  3/2  -2   3      -2.38712431         4285.770     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.128
                                      (S)             1.133
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000085

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39918896      -345273.547    -0.997
   5   1s1/2  1/2  -1   2    -109.39918996       345273.548     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.75933949       -23344.556    -1.000
   5   2s1/2  1/2  -1   2      -6.75934048        23344.557     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019301        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019338        -1181.853    -0.333
   5   2p1/2 -1/2   1   6      -4.00253357        -6008.215     0.333
   5   2p3/2  1/2  -2   6      -3.97019375         1181.921     0.333
   5   2p1/2  1/2   1   2      -4.00253320         6008.147    -0.333
   5   2p3/2  3/2  -2   2      -3.97019413         3545.662     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    -355.63808284     -1761354.544    -0.992
   6   1s1/2  1/2  -1   1    -355.63808238      1761354.547     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981295      -154129.243    -0.999
   6   2s1/2  1/2  -1   2     -38.14981536       154129.228     0.999
                                                     -0.015     0.000

   6   2p3/2 -3/2  -2  10     -31.28254467       -25846.148    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254524        -8615.353    -0.333
   6   2p1/2 -1/2   1   5     -31.70554021       -45067.558     0.332
   6   2p3/2  1/2  -2   2     -31.28254580         8615.411     0.333
   6   2p1/2  1/2   1   2     -31.70553966        45067.503    -0.332
   6   2p3/2  3/2  -2   2     -31.28254637        25846.145     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374565       -21241.451    -1.000
   6   3s1/2  1/2  -1   3      -3.38375171        21241.460     1.000
                                                      0.009    -0.000

   6   3p3/2 -3/2  -2  14      -1.65072936        -2971.041    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073117         -990.254    -0.333
   6   3p1/2 -1/2   1   5      -1.69892554        -5195.183     0.333
   6   3p3/2  1/2  -2   2      -1.65073298          990.442     0.333
   6   3p1/2  1/2   1   2      -1.69892371         5194.992    -0.333
   6   3p3/2  3/2  -2   2      -1.65073478         2971.044     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:  0.00000006

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04542447     -2023733.481    -0.991
   7   1s1/2  1/2  -1   1    -392.04542433      2023733.474     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.00106329      -180158.168    -0.998
   7   2s1/2  1/2  -1   2     -43.00112503       180157.826     0.998
                                                     -0.342     0.000

   7   2p3/2 -3/2  -2   9     -35.60509362       -30276.061    -0.998
   7   2p3/2 -1/2  -2   4     -35.60510975       -10091.224    -0.333
   7   2p1/2 -1/2   1   5     -36.12541646       -53014.112     0.332
   7   2p3/2  1/2  -2   3     -35.60512589        10092.798     0.333
   7   2p1/2  1/2   1   3     -36.12540066        53012.597    -0.332
   7   2p3/2  3/2  -2   2     -35.60514203        30276.003     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94561525       -25402.688    -1.000
   7   3s1/2  1/2  -1   3      -3.94577487        25402.800     1.000
                                                      0.112    -0.000

   7   3p3/2 -3/2  -2  14      -2.02731735        -3602.802    -1.000
   7   3p3/2 -1/2  -2   3      -2.02736920        -1198.383    -0.335
   7   3p1/2 -1/2   1   5      -2.08892514        -6330.787     0.335
   7   3p3/2  1/2  -2   3      -2.02742113         1203.513     0.331
   7   3p1/2  1/2   1   3      -2.08887303         6325.631    -0.331
   7   3p3/2  3/2  -2   3      -2.02747315         3602.829     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.235
                                      (S)            -0.236
  *********************************************************


          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    -430.21307775     -2312161.108    -0.990
   8   1s1/2  1/2  -1   2    -430.21307979      2312161.046     0.990
                                                     -0.062     0.000

   8   2s1/2 -1/2  -1   7     -48.05768115      -209110.919    -0.998
   8   2s1/2  1/2  -1   3     -48.05806397       209108.788     0.998
                                                     -2.131     0.000

   8   2p3/2 -3/2  -2   9     -40.11239193       -35186.894    -0.998
   8   2p3/2 -1/2  -2   3     -40.11249188       -11724.253    -0.333
   8   2p1/2 -1/2   1   5     -40.74618734       -61887.886     0.332
   8   2p3/2  1/2  -2   3     -40.11259185        11733.563     0.332
   8   2p1/2  1/2   1   3     -40.74608958        61878.942    -0.331
   8   2p3/2  3/2  -2   3     -40.11269185        35186.534     0.998
                                                      0.005     0.000

   8   3s1/2 -1/2  -1  11      -4.49610150       -29946.834    -1.000
   8   3s1/2  1/2  -1   3      -4.49699996        29947.760     1.000
                                                      0.926    -0.000

   8   3p3/2 -3/2  -2  14      -2.38872803        -4286.287    -1.000
   8   3p3/2 -1/2  -2   4      -2.38901689        -1415.304    -0.343
   8   3p1/2 -1/2   1   5      -2.46606485        -7579.268     0.343
   8   3p3/2  1/2  -2   3      -2.38930793         1442.747     0.323
   8   3p1/2  1/2   1   3      -2.46577247         7551.616    -0.323
   8   3p3/2  3/2  -2   3      -2.38960121         4286.496     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.262
                                      (S)            -1.268
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000093


 *******************************************************************************
                                <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       -0.0318342623
                  INT       -0.0318342623     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000023458
                  INT       -0.0000023458     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000900
                  INT        0.0000000900     RAT   0.9999999998
 IT   2  charge   DNS       -0.0392966851
                  INT       -0.0392966851     RAT   1.0000000000
 IT   2  spin     DNS        0.0000143090
                  INT        0.0000143090     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000037662
                  INT       -0.0000037662     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197933112
                  INT       -0.0197933112     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001303647
                  INT       -0.0001303647     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000044692
                  INT        0.0000044692     RAT   1.0000000000
 IT   4  charge   DNS        0.0014218330
                  INT        0.0014218330     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003408238
                  INT       -0.0003408238     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000039389
                  INT        0.0000039389     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007391
                  INT       -0.0320007391     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000005219
                  INT       -0.0000005219     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000465
                  INT       -0.0000000465     RAT   1.0000000008
 IT   6  charge   DNS       -0.0420110636
                  INT       -0.0420110636     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000238139
                  INT       -0.0000238139     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000029827
                  INT        0.0000029827     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251658747
                  INT       -0.0251658747     RAT   1.0000000000
 IT   7  spin     DNS        0.0001018596
                  INT        0.0001018596     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000045967
                  INT       -0.0000045967     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039391267
                  INT       -0.0039391267     RAT   1.0000000000
 IT   8  spin     DNS        0.0003688143
                  INT        0.0003688143     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000069584
                  INT       -0.0000069584     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999965388
 <SCF>:     TOTDOSEF    33.7342752465  TOTDOSEFX   33.7342752465

 <CHRDNS>:  TOTNOS       8.9999965388  DQ          -0.0000034612
 <CHRDNS>:  TOTDOS      33.7342752465  TOTDOSX     33.7342752465


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000346 els.
 E_F CORRECTION      0.00000010
 NEW FERMI ENERGY    0.69784439


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0001  -0.0000   0.00000  0.00000    -0.12 s     -0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d    1.8096   0.3404    0.0008   0.0001  -0.00010 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum   4.1415   2.9884    0.0009   0.0000  -0.00010 -0.00000    -0.12 v+c   -0.12
 E_band         1.28203292 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0001  -0.0000   0.00000  0.00000    -0.06 s      0.02
  p    2.7370   0.6866   -0.0010   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0253  -0.0002   0.00111 -0.00002    -0.00 cor    0.02
  f    0.4132   0.0671    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  18.5898   3.9108   -0.0263  -0.0001   0.00111 -0.00002    -0.07 v+c   -0.05
 E_band         2.19093386 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0000   0.00000  0.00000    -0.24 s      0.25
  p    2.5968   0.7500   -0.0008  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6440   3.5881   -0.0264  -0.0025   0.00070  0.00004     0.02 cor    0.25
  f    0.3968   0.0639    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  21.8620   5.0040   -0.0271  -0.0026   0.00070  0.00004    -0.22 v+c    0.03
 E_band         2.83924490 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0001   0.00000  0.00000    -0.76 s      1.13
  p    2.5595   0.7869   -0.0005  -0.0002   0.00002 -0.00000     0.00 ns    -0.01
  d   19.9870   4.6037    0.0158  -0.0109  -0.00393  0.00011     0.09 cor    1.13
  f    0.3813   0.0610    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  23.1541   6.0846    0.0153  -0.0112  -0.00393  0.00011    -0.67 v+c    0.46
 E_band         3.48417318 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0000  -0.00000 -0.00000     0.11 s      0.00
  p    1.7381   1.5400    0.0002   0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0007  -0.0001   0.00010  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum   4.2169   2.9948   -0.0005  -0.0001   0.00009  0.00000     0.11 v+c    0.12
 E_band         1.27902028 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0002   0.0000  -0.00000 -0.00000     0.02 s     -0.00
  p    2.6450   0.6959    0.0008  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0214   0.0001  -0.00095  0.00002     0.00 cor   -0.00
  f    0.4141   0.0674   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  17.7980   3.9171    0.0222  -0.0000  -0.00095  0.00002     0.03 v+c    0.03
 E_band         2.18370673 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0002   0.0000  -0.00000 -0.00000     0.20 s     -0.24
  p    2.5155   0.7582    0.0006  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   18.4384   3.5874    0.0262   0.0023  -0.00067 -0.00004    -0.02 cor   -0.23
  f    0.3975   0.0643   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  21.5844   5.0098    0.0268   0.0023  -0.00067 -0.00004     0.18 v+c   -0.05
 E_band         2.83086771 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0001   0.0001  -0.00000 -0.00000     0.81 s     -1.27
  p    2.4850   0.7937    0.0004   0.0002  -0.00002  0.00000    -0.00 ns     0.01
  d   20.5774   4.6051   -0.0102   0.0122   0.00456 -0.00013    -0.10 cor   -1.26
  f    0.3819   0.0614   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  23.6801   6.0905   -0.0098   0.0125   0.00457 -0.00013     0.70 v+c   -0.56
 E_band         3.47788848 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0002           -0.00001
 E_band         4.89185307 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384125414237     
 <SCF>:   QEL    21.910820061715285     
 <SCF>:   QEL    23.004044774715009     
 <SCF>:   QEL    24.084588401114878     
 <SCF>:   QEL    12.994824577820864     
 <SCF>:   QEL    21.917050673677107     
 <SCF>:   QEL    23.009827712826326     
 <SCF>:   QEL    24.090486637560971     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459   0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818135

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  6.2635D-06     B =  3.6576D-06
     rms-error for type  2:  V =  9.4514D-06     B =  4.2547D-06
     rms-error for type  3:  V =  3.1470D-06     B =  1.1137D-05
     rms-error for type  4:  V =  1.0354D-05     B =  6.0333D-05
     rms-error for type  5:  V =  7.0664D-06     B =  4.9700D-06
     rms-error for type  6:  V =  8.1369D-06     B =  1.0395D-05
     rms-error for type  7:  V =  2.8904D-06     B =  2.1450D-05
     rms-error for type  8:  V =  3.3728D-06     B =  6.8688D-05
     iter.  62     average:  V =  1.0354D-05     B =  6.8688D-05

     execution time for last iteration        11.116 sec


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


 *******************************************************************************
  62 ERR 0.104E-04 0.687E-04 EF  0.69784  0.00000 D  33.734 M   0.0002  -0.0000
     ETOT      -3090.29818135    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  =  -1.648

          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    -109.395933     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967753     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634819     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146256     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702014
          Ti     2  22   2  p  3/2     -31.279018     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042248     2     2    core     -
          V      3  23   2  s  1/2     -42.997827     2     4    core     -
          V      3  23   2  p  1/2     -36.122153
          V      3  23   2  p  3/2     -35.601862     6    10    core     -
          V      3  23   3  s  1/2      -3.943017     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024893     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210972     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055880     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744137
          Cr     4  24   2  p  3/2     -40.110542     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494801     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464255
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399190     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970194     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638085     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149815     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705541
          Ti     6  22   2  p  3/2     -31.282547     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045427     2     2    core     -
          V      7  23   2  s  1/2     -43.001095     2     4    core     -
          V      7  23   2  p  1/2     -36.125410
          V      7  23   2  p  3/2     -35.605119     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213083     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057874     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746141
          Cr     8  24   2  p  3/2     -40.112544     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465916
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593399      -345273.054    -0.997
   1   1s1/2  1/2  -1   2    -109.39593286       345273.054     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692434       -23342.783    -1.000
   1   2s1/2  1/2  -1   2      -6.75692315        23342.782     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96775417        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775372        -1181.787    -0.333
   1   2p1/2 -1/2   1   5      -4.00008892        -6007.428     0.333
   1   2p3/2  1/2  -2   6      -3.96775327         1181.704     0.333
   1   2p1/2  1/2   1   2      -4.00008937         6007.511    -0.333
   1   2p3/2  3/2  -2   2      -3.96775282         3545.237     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    -355.63481896     -1761354.785    -0.992
   2   1s1/2  1/2  -1   1    -355.63481925      1761354.784     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14625909      -154129.367    -0.999
   2   2s1/2  1/2  -1   2     -38.14625352       154129.399     0.999
                                                      0.032    -0.000

   2   2p3/2 -3/2  -2  10     -31.27902055       -25846.221    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901913        -8615.481    -0.333
   2   2p1/2 -1/2   1   5     -31.70201368       -45067.598     0.332
   2   2p3/2  1/2  -2   2     -31.27901771         8615.335     0.333
   2   2p1/2  1/2   1   2     -31.70201507        45067.738    -0.332
   2   2p3/2  3/2  -2   2     -31.27901629        25846.227     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38108073       -21236.612    -1.000
   2   3s1/2  1/2  -1   3      -3.38106529        21236.601     1.000
                                                     -0.011     0.000

   2   3p3/2 -3/2  -2  14      -1.64831417        -2969.933    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830924         -990.233    -0.333
   2   3p1/2 -1/2   1   5      -1.69647417        -5192.934     0.333
   2   3p3/2  1/2  -2   3      -1.64830432          989.721     0.334
   2   3p1/2  1/2   1   3      -1.69647912         5193.449    -0.333
   2   3p3/2  3/2  -2   3      -1.64829939         2969.929     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.019
                                      (S)             0.019
  *********************************************************


          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    -392.04224757     -2023733.443    -0.991
   3   1s1/2  1/2  -1   1    -392.04224750      2023733.451     0.991
                                                      0.007    -0.000

   3   2s1/2 -1/2  -1   7     -42.99785886      -180157.804    -0.998
   3   2s1/2  1/2  -1   2     -42.99779460       180158.159     0.998
                                                      0.355    -0.000

   3   2p3/2 -3/2  -2   9     -35.60188682       -30276.021    -0.998
   3   2p3/2 -1/2  -2   4     -35.60187000       -10092.837    -0.333
   3   2p1/2 -1/2   1   5     -36.12214453       -53012.601     0.332
   3   2p3/2  1/2  -2   3     -35.60185318        10091.197     0.333
   3   2p1/2  1/2   1   3     -36.12216100        53014.181    -0.332
   3   2p3/2  3/2  -2   2     -35.60183635        30276.081     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94310061       -25399.093    -1.000
   3   3s1/2  1/2  -1   3      -3.94293428        25398.979     1.000
                                                     -0.115     0.000

   3   3p3/2 -3/2  -2  14      -2.02497471        -3601.931    -1.000
   3   3p3/2 -1/2  -2   4      -2.02492046        -1203.324    -0.331
   3   3p1/2 -1/2   1   5      -2.08635172        -6323.991     0.331
   3   3p3/2  1/2  -2   3      -2.02486630         1197.974     0.336
   3   3p1/2  1/2   1   3      -2.08640605         6329.368    -0.335
   3   3p3/2  3/2  -2   3      -2.02481224         3601.903     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.246
                                      (S)             0.247
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000042

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21097278     -2312160.687    -0.990
   4   1s1/2  1/2  -1   2    -430.21097085      2312160.742     0.990
                                                      0.055    -0.000

   4   2s1/2 -1/2  -1   7     -48.05604746      -209108.756    -0.998
   4   2s1/2  1/2  -1   3     -48.05571262       209110.620     0.998
                                                      1.864    -0.000

   4   2p3/2 -3/2  -2   9     -40.11067285       -35186.517    -0.998
   4   2p3/2 -1/2  -2   3     -40.11058537       -11732.966    -0.332
   4   2p1/2 -1/2   1   5     -40.74409463       -61879.432     0.331
   4   2p3/2  1/2  -2   3     -40.11049791        11724.822     0.333
   4   2p1/2  1/2   1   3     -40.74418015        61887.257    -0.332
   4   2p3/2  3/2  -2   3     -40.11041048        35186.832     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.49519415       -29945.706    -1.000
   4   3s1/2  1/2  -1   3      -4.49440827        29944.895     1.000
                                                     -0.811     0.000

   4   3p3/2 -3/2  -2  14      -2.38789686        -4285.955    -1.000
   4   3p3/2 -1/2  -2   4      -2.38764059        -1440.798    -0.324
   4   3p1/2 -1/2   1   5      -2.46412918        -7552.511     0.324
   4   3p3/2  1/2  -2   3      -2.38738603         1416.794     0.342
   4   3p1/2  1/2   1   3      -2.46438491         7576.697    -0.342
   4   3p3/2  3/2  -2   3      -2.38713314         4285.772     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.102
                                      (S)             1.107
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000083

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39918933      -345273.548    -0.997
   5   1s1/2  1/2  -1   2    -109.39919031       345273.548     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.75933959       -23344.556    -1.000
   5   2s1/2  1/2  -1   2      -6.75934056        23344.557     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019312        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019348        -1181.854    -0.333
   5   2p1/2 -1/2   1   6      -4.00253367        -6008.215     0.333
   5   2p3/2  1/2  -2   6      -3.97019385         1181.921     0.333
   5   2p1/2  1/2   1   2      -4.00253330         6008.148    -0.333
   5   2p3/2  3/2  -2   2      -3.97019422         3545.662     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    -355.63808519     -1761354.546    -0.992
   6   1s1/2  1/2  -1   1    -355.63808474      1761354.548     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981390      -154129.246    -0.999
   6   2s1/2  1/2  -1   2     -38.14981639       154129.230     0.999
                                                     -0.016     0.000

   6   2p3/2 -3/2  -2  10     -31.28254578       -25846.149    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254636        -8615.352    -0.333
   6   2p1/2 -1/2   1   5     -31.70554137       -45067.560     0.332
   6   2p3/2  1/2  -2   2     -31.28254695         8615.413     0.333
   6   2p1/2  1/2   1   2     -31.70554079        45067.502    -0.332
   6   2p3/2  3/2  -2   2     -31.28254754        25846.146     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374558       -21241.452    -1.000
   6   3s1/2  1/2  -1   3      -3.38375191        21241.461     1.000
                                                      0.009    -0.000

   6   3p3/2 -3/2  -2  14      -1.65072927        -2971.041    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073118         -990.249    -0.333
   6   3p1/2 -1/2   1   5      -1.69892564        -5195.188     0.333
   6   3p3/2  1/2  -2   3      -1.65073308          990.447     0.333
   6   3p1/2  1/2   1   2      -1.69892372         5194.987    -0.333
   6   3p3/2  3/2  -2   3      -1.65073498         2971.044     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:  0.00000005

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04542662     -2023733.482    -0.991
   7   1s1/2  1/2  -1   1    -392.04542648      2023733.476     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.00106473      -180158.168    -0.998
   7   2s1/2  1/2  -1   2     -43.00112534       180157.832     0.998
                                                     -0.336     0.000

   7   2p3/2 -3/2  -2   9     -35.60509508       -30276.061    -0.998
   7   2p3/2 -1/2  -2   4     -35.60511092       -10091.238    -0.333
   7   2p1/2 -1/2   1   5     -36.12541735       -53014.099     0.332
   7   2p3/2  1/2  -2   3     -35.60512677        10092.783     0.333
   7   2p1/2  1/2   1   3     -36.12540184        53012.612    -0.332
   7   2p3/2  3/2  -2   2     -35.60514261        30276.004     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94561672       -25402.690    -1.000
   7   3s1/2  1/2  -1   3      -3.94577343        25402.800     1.000
                                                      0.110    -0.000

   7   3p3/2 -3/2  -2  14      -2.02731879        -3602.803    -1.000
   7   3p3/2 -1/2  -2   3      -2.02736969        -1198.430    -0.335
   7   3p1/2 -1/2   1   5      -2.08892467        -6330.741     0.335
   7   3p3/2  1/2  -2   3      -2.02742068         1203.466     0.331
   7   3p1/2  1/2   1   3      -2.08887352         6325.678    -0.331
   7   3p3/2  3/2  -2   3      -2.02747175         3602.829     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.231
                                      (S)            -0.232
  *********************************************************


          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    -430.21308209     -2312161.111    -0.990
   8   1s1/2  1/2  -1   2    -430.21308408      2312161.050     0.990
                                                     -0.061     0.000

   8   2s1/2 -1/2  -1   7     -48.05768669      -209110.904    -0.998
   8   2s1/2  1/2  -1   3     -48.05806205       209108.814     0.998
                                                     -2.090     0.000

   8   2p3/2 -3/2  -2   9     -40.11239696       -35186.892    -0.998
   8   2p3/2 -1/2  -2   3     -40.11249496       -11724.344    -0.333
   8   2p1/2 -1/2   1   5     -40.74618852       -61887.801     0.332
   8   2p3/2  1/2  -2   3     -40.11259298        11733.472     0.332
   8   2p1/2  1/2   1   3     -40.74609266        61879.032    -0.331
   8   2p3/2  3/2  -2   3     -40.11269103        35186.539     0.998
                                                      0.005     0.000

   8   3s1/2 -1/2  -1  11      -4.49611026       -29946.845    -1.000
   8   3s1/2  1/2  -1   3      -4.49699130        29947.752     1.000
                                                      0.907    -0.000

   8   3p3/2 -3/2  -2  14      -2.38873653        -4286.289    -1.000
   8   3p3/2 -1/2  -2   4      -2.38901983        -1415.561    -0.343
   8   3p1/2 -1/2   1   5      -2.46606198        -7579.010     0.343
   8   3p3/2  1/2  -2   3      -2.38930524         1442.473     0.323
   8   3p1/2  1/2   1   3      -2.46577527         7551.893    -0.323
   8   3p3/2  3/2  -2   3      -2.38959280         4286.494     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.239
                                      (S)            -1.244
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000091


 *******************************************************************************
                                <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       -0.0318342680
                  INT       -0.0318342680     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000023179
                  INT       -0.0000023179     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000888
                  INT        0.0000000888     RAT   0.9999999998
 IT   2  charge   DNS       -0.0392966314
                  INT       -0.0392966314     RAT   1.0000000000
 IT   2  spin     DNS        0.0000140919
                  INT        0.0000140919     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000037047
                  INT       -0.0000037047     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932837
                  INT       -0.0197932837     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001278451
                  INT       -0.0001278451     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000043732
                  INT        0.0000043732     RAT   1.0000000000
 IT   4  charge   DNS        0.0014218387
                  INT        0.0014218387     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003336592
                  INT       -0.0003336592     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000038571
                  INT        0.0000038571     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007458
                  INT       -0.0320007458     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000005254
                  INT       -0.0000005254     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000453
                  INT       -0.0000000453     RAT   1.0000000011
 IT   6  charge   DNS       -0.0420110190
                  INT       -0.0420110190     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000233139
                  INT       -0.0000233139     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000029079
                  INT        0.0000029079     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251658577
                  INT       -0.0251658577     RAT   1.0000000000
 IT   7  spin     DNS        0.0000996777
                  INT        0.0000996777     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000045116
                  INT       -0.0000045116     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039391394
                  INT       -0.0039391394     RAT   1.0000000000
 IT   8  spin     DNS        0.0003612664
                  INT        0.0003612664     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000068198
                  INT       -0.0000068198     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999991945
 <SCF>:     TOTDOSEF    33.7342514057  TOTDOSEFX   33.7342514057

 <CHRDNS>:  TOTNOS       8.9999991945  DQ          -0.0000008055
 <CHRDNS>:  TOTDOS      33.7342514057  TOTDOSX     33.7342514057


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000081 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69784442


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0001  -0.0000   0.00000  0.00000    -0.12 s     -0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d    1.8096   0.3404    0.0007   0.0001  -0.00010 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum   4.1415   2.9884    0.0009   0.0000  -0.00010 -0.00000    -0.12 v+c   -0.12
 E_band         1.28203288 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0001  -0.0000   0.00000  0.00000    -0.06 s      0.02
  p    2.7370   0.6866   -0.0010   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0248  -0.0002   0.00109 -0.00002    -0.00 cor    0.02
  f    0.4132   0.0671    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  18.5898   3.9108   -0.0258  -0.0001   0.00109 -0.00002    -0.07 v+c   -0.05
 E_band         2.19093390 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0000   0.00000  0.00000    -0.23 s      0.25
  p    2.5968   0.7500   -0.0008  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6440   3.5881   -0.0259  -0.0025   0.00069  0.00004     0.02 cor    0.25
  f    0.3968   0.0639    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  21.8620   5.0040   -0.0266  -0.0025   0.00069  0.00004    -0.21 v+c    0.03
 E_band         2.83924500 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0001   0.00000  0.00000    -0.74 s      1.11
  p    2.5595   0.7869   -0.0005  -0.0001   0.00002 -0.00000     0.00 ns    -0.00
  d   19.9870   4.6037    0.0153  -0.0107  -0.00383  0.00011     0.09 cor    1.10
  f    0.3813   0.0610    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  23.1541   6.0846    0.0149  -0.0109  -0.00384  0.00011    -0.66 v+c    0.45
 E_band         3.48417341 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0000  -0.00000 -0.00000     0.11 s      0.00
  p    1.7381   1.5400    0.0002   0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0007  -0.0001   0.00009  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum   4.2169   2.9948   -0.0005  -0.0001   0.00009  0.00000     0.11 v+c    0.11
 E_band         1.27902045 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0002   0.0000  -0.00000 -0.00000     0.02 s     -0.00
  p    2.6450   0.6959    0.0008  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0210   0.0001  -0.00093  0.00002     0.00 cor   -0.00
  f    0.4141   0.0674   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  17.7980   3.9171    0.0217  -0.0000  -0.00093  0.00002     0.03 v+c    0.03
 E_band         2.18370691 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0002   0.0000  -0.00000 -0.00000     0.19 s     -0.23
  p    2.5155   0.7582    0.0006  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   18.4384   3.5874    0.0256   0.0023  -0.00065 -0.00004    -0.02 cor   -0.23
  f    0.3975   0.0643   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  21.5844   5.0098    0.0262   0.0023  -0.00066 -0.00004     0.18 v+c   -0.05
 E_band         2.83086786 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0001   0.0001  -0.00000 -0.00000     0.79 s     -1.24
  p    2.4850   0.7937    0.0003   0.0002  -0.00002 -0.00000    -0.00 ns     0.01
  d   20.5774   4.6051   -0.0100   0.0120   0.00448 -0.00013    -0.10 cor   -1.24
  f    0.3819   0.0614   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  23.6801   6.0905   -0.0097   0.0122   0.00448 -0.00013     0.69 v+c   -0.55
 E_band         3.47788858 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0002           -0.00001
 E_band         4.89185330 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988383726218091     
 <SCF>:   QEL    21.910819968109809     
 <SCF>:   QEL    23.004044814766800     
 <SCF>:   QEL    24.084588532838872     
 <SCF>:   QEL    12.994824991677321     
 <SCF>:   QEL    21.917050776006139     
 <SCF>:   QEL    23.009827770431070     
 <SCF>:   QEL    24.090486444794379     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918   0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818135

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.0337D-05     B =  4.4203D-06
     rms-error for type  2:  V =  1.0636D-05     B =  3.5432D-06
     rms-error for type  3:  V =  4.5522D-06     B =  1.0767D-05
     rms-error for type  4:  V =  1.3340D-05     B =  5.6221D-05
     rms-error for type  5:  V =  1.1581D-05     B =  4.1926D-06
     rms-error for type  6:  V =  9.0533D-06     B =  8.7401D-06
     rms-error for type  7:  V =  2.6543D-06     B =  2.1860D-05
     rms-error for type  8:  V =  1.7336D-06     B =  7.0024D-05
     iter.  63     average:  V =  1.3340D-05     B =  7.0024D-05

     execution time for last iteration        11.108 sec


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


 *******************************************************************************
  63 ERR 0.133E-04 0.700E-04 EF  0.69784  0.00000 D  33.734 M   0.0002  -0.0000
     ETOT      -3090.29818135    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  =  -1.648

          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    -109.395933     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634820     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146257     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702015
          Ti     2  22   2  p  3/2     -31.279019     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042248     2     2    core     -
          V      3  23   2  s  1/2     -42.997827     2     4    core     -
          V      3  23   2  p  1/2     -36.122153
          V      3  23   2  p  3/2     -35.601862     6    10    core     -
          V      3  23   3  s  1/2      -3.943017     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210973     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055881     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744138
          Cr     4  24   2  p  3/2     -40.110542     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494801     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464255
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399190     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970194     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638086     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149815     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705541
          Ti     6  22   2  p  3/2     -31.282547     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045427     2     2    core     -
          V      7  23   2  s  1/2     -43.001095     2     4    core     -
          V      7  23   2  p  1/2     -36.125410
          V      7  23   2  p  3/2     -35.605119     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213084     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057875     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746141
          Cr     8  24   2  p  3/2     -40.112545     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593405      -345273.054    -0.997
   1   1s1/2  1/2  -1   2    -109.39593293       345273.054     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692440       -23342.783    -1.000
   1   2s1/2  1/2  -1   2      -6.75692324        23342.782     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96775424        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775379        -1181.787    -0.333
   1   2p1/2 -1/2   1   5      -4.00008900        -6007.428     0.333
   1   2p3/2  1/2  -2   6      -3.96775335         1181.705     0.333
   1   2p1/2  1/2   1   2      -4.00008945         6007.510    -0.333
   1   2p3/2  3/2  -2   2      -3.96775290         3545.237     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    -355.63481966     -1761354.786    -0.992
   2   1s1/2  1/2  -1   1    -355.63481994      1761354.784     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14625934      -154129.368    -0.999
   2   2s1/2  1/2  -1   2     -38.14625385       154129.400     0.999
                                                      0.031    -0.000

   2   2p3/2 -3/2  -2  10     -31.27902085       -25846.221    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901945        -8615.480    -0.333
   2   2p1/2 -1/2   1   5     -31.70201403       -45067.600     0.332
   2   2p3/2  1/2  -2   2     -31.27901805         8615.337     0.333
   2   2p1/2  1/2   1   2     -31.70201539        45067.737    -0.332
   2   2p3/2  3/2  -2   2     -31.27901665        25846.227     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38108066       -21236.612    -1.000
   2   3s1/2  1/2  -1   3      -3.38106545        21236.601     1.000
                                                     -0.011     0.000

   2   3p3/2 -3/2  -2  14      -1.64831410        -2969.933    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830925         -990.229    -0.333
   2   3p1/2 -1/2   1   5      -1.69647424        -5192.937     0.333
   2   3p3/2  1/2  -2   3      -1.64830439          989.725     0.334
   2   3p1/2  1/2   1   3      -1.69647912         5193.445    -0.333
   2   3p3/2  3/2  -2   3      -1.64829954         2969.929     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.019
                                      (S)             0.019
  *********************************************************


          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    -392.04224825     -2023733.444    -0.991
   3   1s1/2  1/2  -1   1    -392.04224819      2023733.451     0.991
                                                      0.007    -0.000

   3   2s1/2 -1/2  -1   7     -42.99785846      -180157.808    -0.998
   3   2s1/2  1/2  -1   2     -42.99779557       180158.156     0.998
                                                      0.347    -0.000

   3   2p3/2 -3/2  -2   9     -35.60188662       -30276.022    -0.998
   3   2p3/2 -1/2  -2   4     -35.60187015       -10092.820    -0.333
   3   2p1/2 -1/2   1   5     -36.12214504       -53012.618     0.332
   3   2p3/2  1/2  -2   3     -35.60185369        10091.214     0.333
   3   2p1/2  1/2   1   3     -36.12216116        53014.164    -0.332
   3   2p3/2  3/2  -2   2     -35.60183722        30276.081     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94309887       -25399.093    -1.000
   3   3s1/2  1/2  -1   3      -3.94293609        25398.980     1.000
                                                     -0.112     0.000

   3   3p3/2 -3/2  -2  14      -2.02497301        -3601.931    -1.000
   3   3p3/2 -1/2  -2   4      -2.02491992        -1203.267    -0.331
   3   3p1/2 -1/2   1   5      -2.08635233        -6324.049     0.331
   3   3p3/2  1/2  -2   3      -2.02486692         1198.031     0.336
   3   3p1/2  1/2   1   3      -2.08640550         6329.311    -0.335
   3   3p3/2  3/2  -2   3      -2.02481400         3601.904     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.241
                                      (S)             0.242
  *********************************************************


          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    -430.21097408     -2312160.689    -0.990
   4   1s1/2  1/2  -1   2    -430.21097218      2312160.743     0.990
                                                      0.054    -0.000

   4   2s1/2 -1/2  -1   7     -48.05604447      -209108.777    -0.998
   4   2s1/2  1/2  -1   3     -48.05571666       209110.602     0.998
                                                      1.825    -0.000

   4   2p3/2 -3/2  -2   9     -40.11067072       -35186.521    -0.998
   4   2p3/2 -1/2  -2   3     -40.11058508       -11732.880    -0.332
   4   2p1/2 -1/2   1   5     -40.74409615       -61879.515     0.331
   4   2p3/2  1/2  -2   3     -40.11049946        11724.907     0.333
   4   2p1/2  1/2   1   3     -40.74417988        61887.175    -0.332
   4   2p3/2  3/2  -2   3     -40.11041386        35186.829     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.49518593       -29945.698    -1.000
   4   3s1/2  1/2  -1   3      -4.49441660        29944.904     1.000
                                                     -0.795     0.000

   4   3p3/2 -3/2  -2  14      -2.38788886        -4285.954    -1.000
   4   3p3/2 -1/2  -2   4      -2.38763802        -1440.537    -0.324
   4   3p1/2 -1/2   1   5      -2.46413186        -7552.773     0.324
   4   3p3/2  1/2  -2   3      -2.38738883         1417.040     0.342
   4   3p1/2  1/2   1   3      -2.46438220         7576.449    -0.342
   4   3p3/2  3/2  -2   3      -2.38714125         4285.774     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.079
                                      (S)             1.083
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000081

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39918929      -345273.548    -0.997
   5   1s1/2  1/2  -1   2    -109.39919025       345273.548     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.75933960       -23344.556    -1.000
   5   2s1/2  1/2  -1   2      -6.75934054        23344.557     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019313        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019348        -1181.854    -0.333
   5   2p1/2 -1/2   1   6      -4.00253366        -6008.214     0.333
   5   2p3/2  1/2  -2   6      -3.97019384         1181.920     0.333
   5   2p1/2  1/2   1   2      -4.00253330         6008.148    -0.333
   5   2p3/2  3/2  -2   2      -3.97019420         3545.662     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    -355.63808584     -1761354.547    -0.992
   6   1s1/2  1/2  -1   1    -355.63808540      1761354.549     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981418      -154129.246    -0.999
   6   2s1/2  1/2  -1   2     -38.14981661       154129.231     0.999
                                                     -0.015     0.000

   6   2p3/2 -3/2  -2  10     -31.28254609       -25846.149    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254667        -8615.353    -0.333
   6   2p1/2 -1/2   1   5     -31.70554166       -45067.559     0.332
   6   2p3/2  1/2  -2   2     -31.28254724         8615.412     0.333
   6   2p1/2  1/2   1   2     -31.70554110        45067.503    -0.332
   6   2p3/2  3/2  -2   2     -31.28254782        25846.146     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374569       -21241.452    -1.000
   6   3s1/2  1/2  -1   3      -3.38375187        21241.461     1.000
                                                      0.009    -0.000

   6   3p3/2 -3/2  -2  14      -1.65072937        -2971.041    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073123         -990.251    -0.333
   6   3p1/2 -1/2   1   5      -1.69892565        -5195.186     0.333
   6   3p3/2  1/2  -2   2      -1.65073308          990.444     0.333
   6   3p1/2  1/2   1   2      -1.69892377         5194.990    -0.333
   6   3p3/2  3/2  -2   2      -1.65073494         2971.044     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:  0.00000005

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04542728     -2023733.483    -0.991
   7   1s1/2  1/2  -1   1    -392.04542714      2023733.476     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.00106532      -180158.167    -0.998
   7   2s1/2  1/2  -1   2     -43.00112526       180157.835     0.998
                                                     -0.332     0.000

   7   2p3/2 -3/2  -2   9     -35.60509565       -30276.060    -0.998
   7   2p3/2 -1/2  -2   4     -35.60511132       -10091.247    -0.333
   7   2p1/2 -1/2   1   5     -36.12541757       -53014.091     0.332
   7   2p3/2  1/2  -2   3     -35.60512699        10092.775     0.333
   7   2p1/2  1/2   1   3     -36.12540223        53012.621    -0.332
   7   2p3/2  3/2  -2   2     -35.60514265        30276.004     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94561763       -25402.691    -1.000
   7   3s1/2  1/2  -1   3      -3.94577259        25402.800     1.000
                                                      0.109    -0.000

   7   3p3/2 -3/2  -2  14      -2.02731967        -3602.803    -1.000
   7   3p3/2 -1/2  -2   3      -2.02737001        -1198.458    -0.335
   7   3p1/2 -1/2   1   5      -2.08892442        -6330.713     0.335
   7   3p3/2  1/2  -2   3      -2.02742042         1203.438     0.331
   7   3p1/2  1/2   1   3      -2.08887384         6325.707    -0.331
   7   3p3/2  3/2  -2   3      -2.02747092         3602.829     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.228
                                      (S)            -0.229
  *********************************************************


          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    -430.21308342     -2312161.111    -0.990
   8   1s1/2  1/2  -1   2    -430.21308537      2312161.052     0.990
                                                     -0.060     0.000

   8   2s1/2 -1/2  -1   7     -48.05769046      -209110.887    -0.998
   8   2s1/2  1/2  -1   3     -48.05805931       209108.834     0.998
                                                     -2.054     0.000

   8   2p3/2 -3/2  -2   9     -40.11240012       -35186.889    -0.998
   8   2p3/2 -1/2  -2   3     -40.11249641       -11724.424    -0.333
   8   2p1/2 -1/2   1   5     -40.74618830       -61887.726     0.332
   8   2p3/2  1/2  -2   3     -40.11259274        11733.393     0.332
   8   2p1/2  1/2   1   3     -40.74609410        61879.108    -0.331
   8   2p3/2  3/2  -2   3     -40.11268909        35186.542     0.998
                                                      0.005     0.000

   8   3s1/2 -1/2  -1  11      -4.49611793       -29946.854    -1.000
   8   3s1/2  1/2  -1   3      -4.49698374        29947.745     1.000
                                                      0.890    -0.000

   8   3p3/2 -3/2  -2  14      -2.38874397        -4286.291    -1.000
   8   3p3/2 -1/2  -2   4      -2.38902242        -1415.786    -0.343
   8   3p1/2 -1/2   1   5      -2.46605949        -7578.783     0.343
   8   3p3/2  1/2  -2   3      -2.38930290         1442.233     0.323
   8   3p1/2  1/2   1   3      -2.46577772         7552.135    -0.323
   8   3p3/2  3/2  -2   3      -2.38958546         4286.492     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.218
                                      (S)            -1.223
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000089


 *******************************************************************************
                                <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       -0.0318342713
                  INT       -0.0318342713     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000023013
                  INT       -0.0000023013     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000883
                  INT        0.0000000883     RAT   0.9999999997
 IT   2  charge   DNS       -0.0392966007
                  INT       -0.0392966007     RAT   1.0000000000
 IT   2  spin     DNS        0.0000138218
                  INT        0.0000138218     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000036522
                  INT       -0.0000036522     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932735
                  INT       -0.0197932735     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001254977
                  INT       -0.0001254977     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000042736
                  INT        0.0000042736     RAT   1.0000000000
 IT   4  charge   DNS        0.0014218482
                  INT        0.0014218482     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003272890
                  INT       -0.0003272890     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000037780
                  INT        0.0000037780     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007477
                  INT       -0.0320007477     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000005358
                  INT       -0.0000005358     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000439
                  INT       -0.0000000439     RAT   1.0000000008
 IT   6  charge   DNS       -0.0420109956
                  INT       -0.0420109956     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000229571
                  INT       -0.0000229571     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000028400
                  INT        0.0000028400     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251658502
                  INT       -0.0251658502     RAT   1.0000000000
 IT   7  spin     DNS        0.0000978534
                  INT        0.0000978534     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000044514
                  INT       -0.0000044514     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039391384
                  INT       -0.0039391384     RAT   1.0000000000
 IT   8  spin     DNS        0.0003544873
                  INT        0.0003544873     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000067029
                  INT       -0.0000067029     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000004033
 <SCF>:     TOTDOSEF    33.7342432970  TOTDOSEFX   33.7342432970

 <CHRDNS>:  TOTNOS       9.0000004033  DQ           0.0000004033
 <CHRDNS>:  TOTDOS      33.7342432970  TOTDOSX     33.7342432970


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000040 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69784440


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0001  -0.0000   0.00000  0.00000    -0.12 s     -0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00003 -0.00000    -0.00 ns     0.00
  d    1.8096   0.3404    0.0007   0.0001  -0.00010 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum   4.1415   2.9884    0.0008   0.0000  -0.00010 -0.00000    -0.12 v+c   -0.12
 E_band         1.28203287 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0001  -0.0000   0.00000  0.00000    -0.06 s      0.02
  p    2.7370   0.6866   -0.0010   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0244  -0.0002   0.00107 -0.00002    -0.00 cor    0.02
  f    0.4132   0.0671    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  18.5898   3.9108   -0.0254  -0.0001   0.00107 -0.00002    -0.07 v+c   -0.05
 E_band         2.19093389 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0000   0.00000  0.00000    -0.23 s      0.24
  p    2.5968   0.7500   -0.0008  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6440   3.5881   -0.0254  -0.0024   0.00068  0.00004     0.02 cor    0.24
  f    0.3968   0.0639    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  21.8620   5.0040   -0.0262  -0.0025   0.00068  0.00004    -0.21 v+c    0.03
 E_band         2.83924495 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0001   0.00000  0.00000    -0.73 s      1.08
  p    2.5595   0.7869   -0.0005  -0.0001   0.00002 -0.00000     0.00 ns    -0.00
  d   19.9870   4.6037    0.0149  -0.0105  -0.00375  0.00011     0.08 cor    1.08
  f    0.3813   0.0610    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  23.1541   6.0846    0.0145  -0.0107  -0.00375  0.00011    -0.64 v+c    0.44
 E_band         3.48417342 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0000  -0.00000 -0.00000     0.11 s      0.00
  p    1.7381   1.5400    0.0002   0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0006  -0.0001   0.00009  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum   4.2169   2.9948   -0.0005  -0.0001   0.00009  0.00000     0.11 v+c    0.11
 E_band         1.27902040 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0002   0.0000  -0.00000 -0.00000     0.02 s     -0.00
  p    2.6450   0.6959    0.0007  -0.0001  -0.00002  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0205   0.0001  -0.00091  0.00002     0.00 cor   -0.00
  f    0.4141   0.0674   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  17.7980   3.9171    0.0213  -0.0000  -0.00091  0.00002     0.03 v+c    0.03
 E_band         2.18370688 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0002   0.0000  -0.00000 -0.00000     0.19 s     -0.23
  p    2.5155   0.7582    0.0006  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   18.4384   3.5874    0.0251   0.0022  -0.00064 -0.00004    -0.02 cor   -0.23
  f    0.3975   0.0643   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  21.5844   5.0098    0.0257   0.0022  -0.00064 -0.00004     0.17 v+c   -0.05
 E_band         2.83086782 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0001   0.0001  -0.00000 -0.00000     0.78 s     -1.22
  p    2.4850   0.7937    0.0003   0.0001  -0.00002 -0.00000    -0.00 ns     0.01
  d   20.5774   4.6051   -0.0099   0.0118   0.00440 -0.00013    -0.10 cor   -1.22
  f    0.3819   0.0614   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  23.6801   6.0905   -0.0096   0.0120   0.00440 -0.00013     0.68 v+c   -0.54
 E_band         3.47788861 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7342   9.0000             0.0002           -0.00001
 E_band         4.89185326 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988383832422519     
 <SCF>:   QEL    21.910819976484529     
 <SCF>:   QEL    23.004044804212228     
 <SCF>:   QEL    24.084588472731578     
 <SCF>:   QEL    12.994824913517776     
 <SCF>:   QEL    21.917050757018849     
 <SCF>:   QEL    23.009827784908662     
 <SCF>:   QEL    24.090486467903077     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404   0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818136

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  9.2589D-06     B =  4.8277D-06
     rms-error for type  2:  V =  1.1050D-05     B =  3.5164D-06
     rms-error for type  3:  V =  4.2733D-06     B =  9.6566D-06
     rms-error for type  4:  V =  1.2127D-05     B =  5.2892D-05
     rms-error for type  5:  V =  1.1527D-05     B =  3.7543D-06
     rms-error for type  6:  V =  9.3767D-06     B =  8.2451D-06
     rms-error for type  7:  V =  3.0219D-06     B =  2.3196D-05
     rms-error for type  8:  V =  1.8237D-06     B =  7.0882D-05
     iter.  64     average:  V =  1.2127D-05     B =  7.0882D-05

     execution time for last iteration        11.112 sec


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


 *******************************************************************************
  64 ERR 0.121E-04 0.709E-04 EF  0.69784 -0.00000 D  33.734 M   0.0002  -0.0000
     ETOT      -3090.29818136    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  =  -1.648

          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    -109.395937     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967753     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634823     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146258     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702016
          Ti     2  22   2  p  3/2     -31.279020     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696476
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042255     2     2    core     -
          V      3  23   2  s  1/2     -42.997831     2     4    core     -
          V      3  23   2  p  1/2     -36.122157
          V      3  23   2  p  3/2     -35.601866     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210985     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055888     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744146
          Cr     4  24   2  p  3/2     -40.110551     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399192     2     2    core     -
          Al     5  13   2  s  1/2      -6.759339     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638089     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149817     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705543
          Ti     6  22   2  p  3/2     -31.282549     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698924
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045434     2     2    core     -
          V      7  23   2  s  1/2     -43.001099     2     4    core     -
          V      7  23   2  p  1/2     -36.125414
          V      7  23   2  p  3/2     -35.605123     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213097     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057882     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746149
          Cr     8  24   2  p  3/2     -40.112553     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593728      -345273.059    -0.997
   1   1s1/2  1/2  -1   2    -109.39593624       345273.059     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692419       -23342.783    -1.000
   1   2s1/2  1/2  -1   2      -6.75692311        23342.782     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96775410        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775369        -1181.784    -0.333
   1   2p1/2 -1/2   1   6      -4.00008893        -6007.432     0.333
   1   2p3/2  1/2  -2   6      -3.96775327         1181.708     0.333
   1   2p1/2  1/2   1   2      -4.00008934         6007.508    -0.333
   1   2p3/2  3/2  -2   2      -3.96775286         3545.237     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    -355.63482276     -1761354.788    -0.992
   2   1s1/2  1/2  -1   1    -355.63482303      1761354.786     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14626025      -154129.375    -0.999
   2   2s1/2  1/2  -1   2     -38.14625564       154129.401     0.999
                                                      0.026    -0.000

   2   2p3/2 -3/2  -2  10     -31.27902206       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27902089        -8615.468    -0.333
   2   2p1/2 -1/2   1   5     -31.70201571       -45067.613     0.332
   2   2p3/2  1/2  -2   6     -31.27901972         8615.349     0.333
   2   2p1/2  1/2   1   2     -31.70201685        45067.727    -0.332
   2   2p3/2  3/2  -2   2     -31.27901855        25846.227     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107914       -21236.611    -1.000
   2   3s1/2  1/2  -1   3      -3.38106647        21236.602     1.000
                                                     -0.010     0.000

   2   3p3/2 -3/2  -2  14      -1.64831264        -2969.932    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830861         -990.186    -0.333
   2   3p1/2 -1/2   1   5      -1.69647443        -5192.981     0.333
   2   3p3/2  1/2  -2   3      -1.64830458          989.768     0.333
   2   3p1/2  1/2   1   3      -1.69647848         5193.402    -0.333
   2   3p3/2  3/2  -2   3      -1.64830055         2969.929     1.000
                                                     -0.000     0.000

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


          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    -392.04225461     -2023733.447    -0.991
   3   1s1/2  1/2  -1   1    -392.04225457      2023733.454     0.991
                                                      0.006    -0.000

   3   2s1/2 -1/2  -1   7     -42.99785995      -180157.829    -0.998
   3   2s1/2  1/2  -1   2     -42.99780206       180158.149     0.998
                                                      0.320    -0.000

   3   2p3/2 -3/2  -2   9     -35.60188895       -30276.026    -0.998
   3   2p3/2 -1/2  -2   4     -35.60187380       -10092.757    -0.333
   3   2p1/2 -1/2   1   5     -36.12215001       -53012.682     0.332
   3   2p3/2  1/2  -2   3     -35.60185864        10091.279     0.333
   3   2p1/2  1/2   1   3     -36.12216484        53014.105    -0.332
   3   2p3/2  3/2  -2   2     -35.60184349        30276.080     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94309264       -25399.093    -1.000
   3   3s1/2  1/2  -1   3      -3.94294279        25398.990     1.000
                                                     -0.103     0.000

   3   3p3/2 -3/2  -2  14      -2.02496685        -3601.931    -1.000
   3   3p3/2 -1/2  -2   4      -2.02491798        -1203.058    -0.331
   3   3p1/2 -1/2   1   5      -2.08635460        -6324.261     0.331
   3   3p3/2  1/2  -2   3      -2.02486919         1198.238     0.335
   3   3p1/2  1/2   1   3      -2.08640354         6329.105    -0.335
   3   3p3/2  3/2  -2   3      -2.02482048         3601.906     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.222
                                      (S)             0.223
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000038

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21098636     -2312160.696    -0.990
   4   1s1/2  1/2  -1   2    -430.21098464      2312160.744     0.990
                                                      0.048    -0.000

   4   2s1/2 -1/2  -1   7     -48.05603503      -209108.888    -0.998
   4   2s1/2  1/2  -1   3     -48.05574128       209110.523     0.998
                                                      1.635    -0.000

   4   2p3/2 -3/2  -2   9     -40.11066567       -35186.540    -0.998
   4   2p3/2 -1/2  -2   3     -40.11058893       -11732.467    -0.332
   4   2p1/2 -1/2   1   5     -40.74410885       -61879.919     0.331
   4   2p3/2  1/2  -2   3     -40.11051220        11725.322     0.333
   4   2p1/2  1/2   1   3     -40.74418388        61886.783    -0.332
   4   2p3/2  3/2  -2   3     -40.11043549        35186.816     0.998
                                                     -0.004    -0.000

   4   3s1/2 -1/2  -1  11      -4.49514620       -29945.666    -1.000
   4   3s1/2  1/2  -1   3      -4.49445684        29944.954     1.000
                                                     -0.712     0.000

   4   3p3/2 -3/2  -2  14      -2.38785016        -4285.946    -1.000
   4   3p3/2 -1/2  -2   4      -2.38762555        -1439.284    -0.325
   4   3p1/2 -1/2   1   5      -2.46414474        -7554.040     0.325
   4   3p3/2  1/2  -2   3      -2.38740226         1418.229     0.341
   4   3p1/2  1/2   1   3      -2.46436906         7575.255    -0.341
   4   3p3/2  3/2  -2   3      -2.38718026         4285.785     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.967
                                      (S)             0.971
  *********************************************************


          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    -109.39919184      -345273.553    -0.997
   5   1s1/2  1/2  -1   2    -109.39919267       345273.553     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.75933882       -23344.557    -1.000
   5   2s1/2  1/2  -1   2      -6.75933964        23344.557     1.000
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019243        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019274        -1181.859    -0.333
   5   2p1/2 -1/2   1   6      -4.00253288        -6008.210     0.333
   5   2p3/2  1/2  -2   6      -3.97019305         1181.916     0.333
   5   2p1/2  1/2   1   2      -4.00253257         6008.153    -0.333
   5   2p3/2  3/2  -2   2      -3.97019336         3545.662     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    -355.63808938     -1761354.550    -0.992
   6   1s1/2  1/2  -1   1    -355.63808899      1761354.552     0.992
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981551      -154129.252    -0.999
   6   2s1/2  1/2  -1   2     -38.14981815       154129.235     0.999
                                                     -0.016     0.000

   6   2p3/2 -3/2  -2  10     -31.28254769       -25846.150    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254832        -8615.350    -0.333
   6   2p1/2 -1/2   1   5     -31.70554339       -45067.564     0.332
   6   2p3/2  1/2  -2   6     -31.28254896         8615.415     0.333
   6   2p1/2  1/2   1   2     -31.70554277        45067.502    -0.332
   6   2p3/2  3/2  -2   2     -31.28254959        25846.147     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374504       -21241.452    -1.000
   6   3s1/2  1/2  -1   3      -3.38375196        21241.461     1.000
                                                      0.009    -0.000

   6   3p3/2 -3/2  -2  14      -1.65072873        -2971.041    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073085         -990.237    -0.333
   6   3p1/2 -1/2   1   5      -1.69892554        -5195.199     0.333
   6   3p3/2  1/2  -2   3      -1.65073297          990.458     0.333
   6   3p1/2  1/2   1   3      -1.69892340         5194.976    -0.333
   6   3p3/2  3/2  -2   3      -1.65073509         2971.044     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:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04543377     -2023733.486    -0.991
   7   1s1/2  1/2  -1   1    -392.04543365      2023733.480     0.991
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.00107233      -180158.157    -0.998
   7   2s1/2  1/2  -1   2     -43.00112597       180157.860     0.998
                                                     -0.297     0.000

   7   2p3/2 -3/2  -2   9     -35.60510232       -30276.059    -0.998
   7   2p3/2 -1/2  -2   4     -35.60511634       -10091.328    -0.333
   7   2p1/2 -1/2   1   5     -36.12542099       -53014.017     0.332
   7   2p3/2  1/2  -2   3     -35.60513036        10092.695     0.333
   7   2p1/2  1/2   1   3     -36.12540727        53012.700    -0.332
   7   2p3/2  3/2  -2   2     -35.60514439        30276.009     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94562593       -25402.701    -1.000
   7   3s1/2  1/2  -1   3      -3.94576462        25402.798     1.000
                                                      0.098    -0.000

   7   3p3/2 -3/2  -2  14      -2.02732771        -3602.805    -1.000
   7   3p3/2 -1/2  -2   3      -2.02737277        -1198.717    -0.335
   7   3p1/2 -1/2   1   5      -2.08892186        -6330.453     0.335
   7   3p3/2  1/2  -2   3      -2.02741790         1203.175     0.331
   7   3p1/2  1/2   1   3      -2.08887659         6325.973    -0.331
   7   3p3/2  3/2  -2   3      -2.02746309         3602.829     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.204
                                      (S)            -0.205
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000034

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21309586     -2312161.114    -0.990
   8   1s1/2  1/2  -1   2    -430.21309761      2312161.059     0.990
                                                     -0.054     0.000

   8   2s1/2 -1/2  -1   7     -48.05771496      -209110.808    -0.998
   8   2s1/2  1/2  -1   3     -48.05804957       209108.945     0.998
                                                     -1.863     0.000

   8   2p3/2 -3/2  -2   9     -40.11242164       -35186.876    -0.998
   8   2p3/2 -1/2  -2   3     -40.11250899       -11724.841    -0.333
   8   2p1/2 -1/2   1   5     -40.74619208       -61887.332     0.332
   8   2p3/2  1/2  -2   3     -40.11259637        11732.977     0.332
   8   2p1/2  1/2   1   3     -40.74610663        61879.515    -0.331
   8   2p3/2  3/2  -2   3     -40.11268377        35186.562     0.998
                                                      0.005     0.000

   8   3s1/2 -1/2  -1  11      -4.49615830       -29946.903    -1.000
   8   3s1/2  1/2  -1   3      -4.49694377        29947.711     1.000
                                                      0.808    -0.000

   8   3p3/2 -3/2  -2  14      -2.38878314        -4286.302    -1.000
   8   3p3/2 -1/2  -2   4      -2.38903592        -1416.976    -0.342
   8   3p1/2 -1/2   1   5      -2.46604621        -7577.587     0.342
   8   3p3/2  1/2  -2   3      -2.38929038         1440.969     0.324
   8   3p1/2  1/2   1   3      -2.46579059         7553.412    -0.324
   8   3p3/2  3/2  -2   3      -2.38954654         4286.485     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.104
                                      (S)            -1.109
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000081


 *******************************************************************************
                                <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       -0.0318342648
                  INT       -0.0318342648     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000021248
                  INT       -0.0000021248     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000803
                  INT        0.0000000803     RAT   1.0000000004
 IT   2  charge   DNS       -0.0392965524
                  INT       -0.0392965524     RAT   1.0000000000
 IT   2  spin     DNS        0.0000127147
                  INT        0.0000127147     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000033392
                  INT       -0.0000033392     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197933020
                  INT       -0.0197933020     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001142124
                  INT       -0.0001142124     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000038797
                  INT        0.0000038797     RAT   1.0000000000
 IT   4  charge   DNS        0.0014219189
                  INT        0.0014219189     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002948000
                  INT       -0.0002948000     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000034120
                  INT        0.0000034120     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007350
                  INT       -0.0320007350     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000005177
                  INT       -0.0000005177     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000403
                  INT       -0.0000000403     RAT   1.0000000015
 IT   6  charge   DNS       -0.0420109533
                  INT       -0.0420109533     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000206708
                  INT       -0.0000206708     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000025289
                  INT        0.0000025289     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251658780
                  INT       -0.0251658780     RAT   1.0000000000
 IT   7  spin     DNS        0.0000876347
                  INT        0.0000876347     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000040099
                  INT       -0.0000040099     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039390885
                  INT       -0.0039390885     RAT   1.0000000000
 IT   8  spin     DNS        0.0003204054
                  INT        0.0003204054     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000060614
                  INT       -0.0000060614     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999971865
 <SCF>:     TOTDOSEF    33.7342829528  TOTDOSEFX   33.7342829528

 <CHRDNS>:  TOTNOS       8.9999971865  DQ          -0.0000028135
 <CHRDNS>:  TOTDOS      33.7342829528  TOTDOSX     33.7342829528


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000281 els.
 E_F CORRECTION      0.00000008
 NEW FERMI ENERGY    0.69784449


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0001  -0.0000   0.00000  0.00000    -0.11 s     -0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.8096   0.3404    0.0007   0.0001  -0.00009 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum   4.1415   2.9884    0.0007   0.0000  -0.00009 -0.00000    -0.11 v+c   -0.11
 E_band         1.28203345 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0001  -0.0000   0.00000  0.00000    -0.06 s      0.02
  p    2.7370   0.6866   -0.0010   0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0221  -0.0002   0.00097 -0.00002    -0.00 cor    0.02
  f    0.4132   0.0671    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  18.5898   3.9108   -0.0230  -0.0001   0.00097 -0.00002    -0.06 v+c   -0.05
 E_band         2.19093467 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0000   0.00000  0.00000    -0.21 s      0.22
  p    2.5968   0.7500   -0.0007  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6440   3.5881   -0.0230  -0.0022   0.00061  0.00004     0.02 cor    0.22
  f    0.3968   0.0639    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  21.8620   5.0040   -0.0237  -0.0022   0.00061  0.00004    -0.19 v+c    0.03
 E_band         2.83924544 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0001   0.00000  0.00000    -0.65 s      0.97
  p    2.5595   0.7869   -0.0005  -0.0001   0.00002 -0.00000     0.00 ns    -0.00
  d   19.9871   4.6037    0.0133  -0.0094  -0.00336  0.00010     0.08 cor    0.97
  f    0.3813   0.0610    0.0002   0.0000  -0.00002  0.00000   -0.00
 sum  23.1542   6.0846    0.0128  -0.0096  -0.00336  0.00010    -0.58 v+c    0.39
 E_band         3.48417374 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0000  -0.00000 -0.00000     0.10 s      0.00
  p    1.7381   1.5400    0.0002   0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0006  -0.0001   0.00008  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum   4.2169   2.9948   -0.0005  -0.0001   0.00008  0.00000     0.10 v+c    0.10
 E_band         1.27902050 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0002   0.0000  -0.00000 -0.00000     0.02 s     -0.01
  p    2.6450   0.6959    0.0006  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0185   0.0001  -0.00082  0.00001     0.00 cor   -0.01
  f    0.4141   0.0674   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  17.7980   3.9171    0.0191  -0.0000  -0.00082  0.00002     0.03 v+c    0.02
 E_band         2.18370736 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0002   0.0000  -0.00000 -0.00000     0.17 s     -0.21
  p    2.5155   0.7582    0.0005  -0.0000  -0.00002  0.00000     0.00 ns     0.00
  d   18.4384   3.5874    0.0226   0.0020  -0.00057 -0.00004    -0.02 cor   -0.20
  f    0.3975   0.0643   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  21.5844   5.0098    0.0231   0.0020  -0.00057 -0.00003     0.15 v+c   -0.05
 E_band         2.83086811 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0001   0.0001  -0.00000 -0.00000     0.70 s     -1.11
  p    2.4850   0.7937    0.0003   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   20.5774   4.6051   -0.0090   0.0107   0.00400 -0.00012    -0.09 cor   -1.10
  f    0.3819   0.0614   -0.0002  -0.0000   0.00002 -0.00000    0.00
 sum  23.6802   6.0905   -0.0088   0.0109   0.00400 -0.00012     0.61 v+c   -0.49
 E_band         3.47788944 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0002           -0.00001
 E_band         4.89185423 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988385022547767     
 <SCF>:   QEL    21.910820939228810     
 <SCF>:   QEL    23.004044633305000     
 <SCF>:   QEL    24.084587063638871     
 <SCF>:   QEL    12.994824187602889     
 <SCF>:   QEL    21.917051293291269     
 <SCF>:   QEL    23.009827438395462     
 <SCF>:   QEL    24.090486294466057     

          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  12.98839  -0.01161  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918   0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404   0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818136

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  5.6226D-06     B =  6.2175D-06
     rms-error for type  2:  V =  3.3605D-06     B =  5.6547D-06
     rms-error for type  3:  V =  2.5134D-06     B =  1.0007D-05
     rms-error for type  4:  V =  9.7435D-06     B =  4.5113D-05
     rms-error for type  5:  V =  2.7717D-06     B =  1.7944D-06
     rms-error for type  6:  V =  3.1939D-06     B =  1.8397D-06
     rms-error for type  7:  V =  2.4611D-06     B =  2.1723D-05
     rms-error for type  8:  V =  3.2196D-06     B =  6.6018D-05
     iter.  65     average:  V =  9.7435D-06     B =  6.6018D-05

     execution time for last iteration        11.109 sec


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


 *******************************************************************************
  65 ERR 0.974E-05 0.660E-04 EF  0.69784  0.00000 D  33.734 M   0.0002  -0.0000
     ETOT      -3090.29818136    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  =  -1.648

          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    -109.395939     2     2    core     -
          Al     1  13   2  s  1/2      -6.756923     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967753     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634833     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146262     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702021
          Ti     2  22   2  p  3/2     -31.279025     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042265     2     2    core     -
          V      3  23   2  s  1/2     -42.997836     2     4    core     -
          V      3  23   2  p  1/2     -36.122163
          V      3  23   2  p  3/2     -35.601872     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.211007     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055898     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744158
          Cr     4  24   2  p  3/2     -40.110562     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399194     2     2    core     -
          Al     5  13   2  s  1/2      -6.759339     2     4    core     -
          Al     5  13   2  p  1/2      -4.002532
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638099     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149821     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705548
          Ti     6  22   2  p  3/2     -31.282553     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045445     2     2    core     -
          V      7  23   2  s  1/2     -43.001104     2     4    core     -
          V      7  23   2  p  1/2     -36.125420
          V      7  23   2  p  3/2     -35.605129     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027396     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213118     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057892     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746161
          Cr     8  24   2  p  3/2     -40.112564     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593937      -345273.063    -0.997
   1   1s1/2  1/2  -1   2    -109.39593850       345273.063     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692355       -23342.784    -1.000
   1   2s1/2  1/2  -1   2      -6.75692264        23342.783     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96775353        -3545.238    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775318        -1181.778    -0.333
   1   2p1/2 -1/2   1   6      -4.00008850        -6007.438     0.333
   1   2p3/2  1/2  -2   6      -3.96775284         1181.714     0.333
   1   2p1/2  1/2   1   2      -4.00008884         6007.502    -0.333
   1   2p3/2  3/2  -2   2      -3.96775249         3545.238     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    -355.63483262     -1761354.795    -0.992
   2   1s1/2  1/2  -1   1    -355.63483286      1761354.794     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14626375      -154129.390    -0.999
   2   2s1/2  1/2  -1   2     -38.14626049       154129.409     0.999
                                                      0.019    -0.000

   2   2p3/2 -3/2  -2  10     -31.27902637       -25846.226    -0.998
   2   2p3/2 -1/2  -2   3     -31.27902555        -8615.451    -0.333
   2   2p1/2 -1/2   1   5     -31.70202076       -45067.634     0.332
   2   2p3/2  1/2  -2   6     -31.27902473         8615.367     0.333
   2   2p1/2  1/2   1   2     -31.70202156        45067.715    -0.332
   2   2p3/2  3/2  -2   2     -31.27902391        25846.229     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107730       -21236.614    -1.000
   2   3s1/2  1/2  -1   3      -3.38106845        21236.606     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.64831083        -2969.933    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830803         -990.123    -0.333
   2   3p1/2 -1/2   1   5      -1.69647510        -5193.046     0.333
   2   3p3/2  1/2  -2   3      -1.64830523          989.832     0.333
   2   3p1/2  1/2   1   3      -1.69647791         5193.339    -0.333
   2   3p3/2  3/2  -2   3      -1.64830244         2969.930     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: -0.00000000

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04226511     -2023733.455    -0.991
   3   1s1/2  1/2  -1   1    -392.04226508      2023733.460     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.99785941      -180157.872    -0.998
   3   2s1/2  1/2  -1   2     -42.99781253       180158.131     0.998
                                                      0.259    -0.000

   3   2p3/2 -3/2  -2   9     -35.60189026       -30276.033    -0.998
   3   2p3/2 -1/2  -2   4     -35.60187799       -10092.617    -0.333
   3   2p1/2 -1/2   1   5     -36.12215711       -53012.822     0.332
   3   2p3/2  1/2  -2   3     -35.60186572        10091.420     0.333
   3   2p1/2  1/2   1   3     -36.12216912        53013.974    -0.332
   3   2p3/2  3/2  -2   2     -35.60185345        30276.077     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94307852       -25399.088    -1.000
   3   3s1/2  1/2  -1   3      -3.94295721        25399.004     1.000
                                                     -0.084     0.000

   3   3p3/2 -3/2  -2  14      -2.02495300        -3601.929    -1.000
   3   3p3/2 -1/2  -2   4      -2.02491346        -1202.596    -0.332
   3   3p1/2 -1/2   1   5      -2.08635935        -6324.727     0.331
   3   3p3/2  1/2  -2   3      -2.02487396         1198.695     0.335
   3   3p1/2  1/2   1   3      -2.08639897         6328.648    -0.335
   3   3p3/2  3/2  -2   3      -2.02483452         3601.909     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.179
                                      (S)             0.180
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000031

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21100732     -2312160.716    -0.990
   4   1s1/2  1/2  -1   2    -430.21100591      2312160.754     0.990
                                                      0.038    -0.000

   4   2s1/2 -1/2  -1   7     -48.05601252      -209109.096    -0.998
   4   2s1/2  1/2  -1   3     -48.05578391       209110.368     0.998
                                                      1.272    -0.000

   4   2p3/2 -3/2  -2   9     -40.11065161       -35186.576    -0.998
   4   2p3/2 -1/2  -2   3     -40.11059188       -11731.676    -0.332
   4   2p1/2 -1/2   1   5     -40.74412872       -61880.690     0.331
   4   2p3/2  1/2  -2   3     -40.11053216        11726.115     0.333
   4   2p1/2  1/2   1   3     -40.74418712        61886.033    -0.332
   4   2p3/2  3/2  -2   2     -40.11047244        35186.791     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.49506986       -29945.599    -1.000
   4   3s1/2  1/2  -1   3      -4.49453380        29945.042     1.000
                                                     -0.557     0.000

   4   3p3/2 -3/2  -2  14      -2.38777586        -4285.931    -1.000
   4   3p3/2 -1/2  -2   4      -2.38760146        -1436.888    -0.327
   4   3p1/2 -1/2   1   5      -2.46416946        -7556.457     0.327
   4   3p3/2  1/2  -2   3      -2.38742786         1420.519     0.339
   4   3p1/2  1/2   1   3      -2.46434386         7572.951    -0.339
   4   3p3/2  3/2  -2   3      -2.38725504         4285.805     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.749
                                      (S)             0.752
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000056

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39919403      -345273.557    -0.997
   5   1s1/2  1/2  -1   2    -109.39919465       345273.557     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933847       -23344.557    -1.000
   5   2s1/2  1/2  -1   2      -6.75933908        23344.558     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019216        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019239        -1181.866    -0.333
   5   2p1/2 -1/2   1   6      -4.00253245        -6008.203     0.333
   5   2p3/2  1/2  -2   2      -3.97019262         1181.909     0.333
   5   2p1/2  1/2   1   2      -4.00253222         6008.161    -0.333
   5   2p3/2  3/2  -2   2      -3.97019285         3545.662     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    -355.63809938     -1761354.558    -0.992
   6   1s1/2  1/2  -1   1    -355.63809906      1761354.559     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981958      -154129.264    -0.999
   6   2s1/2  1/2  -1   2     -38.14982231       154129.247     0.999
                                                     -0.017     0.000

   6   2p3/2 -3/2  -2  10     -31.28255242       -25846.153    -0.998
   6   2p3/2 -1/2  -2   3     -31.28255309        -8615.349    -0.333
   6   2p1/2 -1/2   1   5     -31.70554825       -45067.571     0.332
   6   2p3/2  1/2  -2   6     -31.28255377         8615.418     0.333
   6   2p1/2  1/2   1   2     -31.70554760        45067.505    -0.332
   6   2p3/2  3/2  -2   2     -31.28255445        25846.150     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374486       -21241.456    -1.000
   6   3s1/2  1/2  -1   3      -3.38375229        21241.463     1.000
                                                      0.007    -0.000

   6   3p3/2 -3/2  -2  14      -1.65072847        -2971.042    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073080         -990.227    -0.333
   6   3p1/2 -1/2   1   5      -1.69892569        -5195.211     0.333
   6   3p3/2  1/2  -2   3      -1.65073312          990.469     0.333
   6   3p1/2  1/2   1   3      -1.69892335         5194.967    -0.333
   6   3p3/2  3/2  -2   3      -1.65073544         2971.045     1.000
                                                      0.000     0.000

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


          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   6    -392.04544460     -2023733.493    -0.991
   7   1s1/2  1/2  -1   1    -392.04544449      2023733.488     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.00108194      -180158.144    -0.998
   7   2s1/2  1/2  -1   2     -43.00112635       180157.898     0.998
                                                     -0.246     0.000

   7   2p3/2 -3/2  -2   9     -35.60511163       -30276.058    -0.998
   7   2p3/2 -1/2  -2   4     -35.60512324       -10091.446    -0.333
   7   2p1/2 -1/2   1   5     -36.12542556       -53013.909     0.332
   7   2p3/2  1/2  -2   3     -35.60513485        10092.578     0.333
   7   2p1/2  1/2   1   3     -36.12541420        53012.819    -0.332
   7   2p3/2  3/2  -2   2     -35.60514646        30276.016     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94563799       -25402.714    -1.000
   7   3s1/2  1/2  -1   3      -3.94575285        25402.795     1.000
                                                      0.081    -0.000

   7   3p3/2 -3/2  -2  14      -2.02733944        -3602.808    -1.000
   7   3p3/2 -1/2  -2   3      -2.02737677        -1199.098    -0.335
   7   3p1/2 -1/2   1   5      -2.08891807        -6330.072     0.335
   7   3p3/2  1/2  -2   3      -2.02741414         1202.790     0.332
   7   3p1/2  1/2   1   3      -2.08888058         6326.362    -0.331
   7   3p3/2  3/2  -2   3      -2.02745156         3602.827     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.169
                                      (S)            -0.170
  *********************************************************


          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    -430.21311761     -2312161.123    -0.990
   8   1s1/2  1/2  -1   1    -430.21311895      2312161.080     0.990
                                                     -0.044     0.000

   8   2s1/2 -1/2  -1   7     -48.05775662      -209110.660    -0.998
   8   2s1/2  1/2  -1   3     -48.05802817       209109.147     0.998
                                                     -1.512     0.000

   8   2p3/2 -3/2  -2   9     -40.11245791       -35186.853    -0.998
   8   2p3/2 -1/2  -2   3     -40.11252880       -11725.609    -0.333
   8   2p1/2 -1/2   1   5     -40.74619569       -61886.606     0.332
   8   2p3/2  1/2  -2   3     -40.11259970        11732.211     0.332
   8   2p1/2  1/2   1   3     -40.74612636        61880.263    -0.331
   8   2p3/2  3/2  -2   3     -40.11267061        35186.597     0.998
                                                      0.004     0.000

   8   3s1/2 -1/2  -1  11      -4.49623242       -29946.991    -1.000
   8   3s1/2  1/2  -1   3      -4.49687028        29947.644     1.000
                                                      0.653    -0.000

   8   3p3/2 -3/2  -2  14      -2.38885508        -4286.321    -1.000
   8   3p3/2 -1/2  -2   4      -2.38906064        -1419.170    -0.340
   8   3p1/2 -1/2   1   5      -2.46602192        -7575.379     0.340
   8   3p3/2  1/2  -2   3      -2.38926732         1438.657     0.326
   8   3p1/2  1/2   1   3      -2.46581430         7555.745    -0.326
   8   3p3/2  3/2  -2   3      -2.38947512         4286.469     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.899
                                      (S)            -0.903
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000066


 *******************************************************************************
                                <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       -0.0318342624
                  INT       -0.0318342624     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000018816
                  INT       -0.0000018816     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000702
                  INT        0.0000000702     RAT   1.0000000002
 IT   2  charge   DNS       -0.0392964706
                  INT       -0.0392964706     RAT   1.0000000000
 IT   2  spin     DNS        0.0000104999
                  INT        0.0000104999     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000028008
                  INT       -0.0000028008     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197933076
                  INT       -0.0197933076     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000925754
                  INT       -0.0000925754     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000030448
                  INT        0.0000030448     RAT   1.0000000000
 IT   4  charge   DNS        0.0014220216
                  INT        0.0014220216     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002341368
                  INT       -0.0002341368     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000026998
                  INT        0.0000026998     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007311
                  INT       -0.0320007311     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000005487
                  INT       -0.0000005487     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000302
                  INT       -0.0000000302     RAT   0.9999999989
 IT   6  charge   DNS       -0.0420108778
                  INT       -0.0420108778     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000167460
                  INT       -0.0000167460     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000019115
                  INT        0.0000019115     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251658910
                  INT       -0.0251658910     RAT   1.0000000000
 IT   7  spin     DNS        0.0000693475
                  INT        0.0000693475     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000033050
                  INT       -0.0000033050     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039390494
                  INT       -0.0039390494     RAT   1.0000000000
 IT   8  spin     DNS        0.0002563405
                  INT        0.0002563405     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000049008
                  INT       -0.0000049008     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999963571
 <SCF>:     TOTDOSEF    33.7343011919  TOTDOSEFX   33.7343011919

 <CHRDNS>:  TOTNOS       8.9999963571  DQ          -0.0000036429
 <CHRDNS>:  TOTDOS      33.7343011919  TOTDOSX     33.7343011919


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000364 els.
 E_F CORRECTION      0.00000011
 NEW FERMI ENERGY    0.69784460


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0000  -0.0000   0.00000  0.00000    -0.09 s     -0.00
  p    1.7508   1.5391   -0.0001  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.8096   0.3404    0.0005   0.0001  -0.00008 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0001   0.0000  -0.00002  0.00000   -0.00
 sum   4.1415   2.9884    0.0005   0.0000  -0.00007 -0.00000    -0.09 v+c   -0.09
 E_band         1.28203377 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0001  -0.0000   0.00000  0.00000    -0.05 s      0.01
  p    2.7370   0.6866   -0.0009   0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0179  -0.0001   0.00078 -0.00002    -0.00 cor    0.01
  f    0.4132   0.0671    0.0001   0.0000  -0.00002  0.00000   -0.00
 sum  18.5897   3.9108   -0.0187  -0.0001   0.00078 -0.00002    -0.05 v+c   -0.04
 E_band         2.19093519 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0000   0.00000  0.00000    -0.17 s      0.18
  p    2.5968   0.7500   -0.0007  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6440   3.5881   -0.0186  -0.0018   0.00050  0.00003     0.01 cor    0.18
  f    0.3968   0.0639    0.0001   0.0000  -0.00002  0.00000   -0.00
 sum  21.8620   5.0040   -0.0193  -0.0018   0.00050  0.00003    -0.16 v+c    0.02
 E_band         2.83924598 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0001   0.00000  0.00000    -0.51 s      0.75
  p    2.5595   0.7869   -0.0005  -0.0001   0.00002 -0.00000     0.00 ns    -0.00
  d   19.9872   4.6037    0.0098  -0.0073  -0.00260  0.00008     0.06 cor    0.75
  f    0.3813   0.0610    0.0001   0.0000  -0.00002  0.00000   -0.00
 sum  23.1542   6.0846    0.0093  -0.0075  -0.00260  0.00008    -0.45 v+c    0.30
 E_band         3.48417472 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0000  -0.00000 -0.00000     0.07 s      0.00
  p    1.7381   1.5400    0.0001   0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0005  -0.0001   0.00006  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0002  -0.0000   0.00001 -0.00000    0.00
 sum   4.2169   2.9948   -0.0005  -0.0001   0.00006  0.00000     0.07 v+c    0.08
 E_band         1.27902086 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0001   0.0000  -0.00000 -0.00000     0.02 s     -0.01
  p    2.6450   0.6959    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0145   0.0001  -0.00064  0.00001     0.00 cor   -0.01
  f    0.4141   0.0674   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  17.7980   3.9171    0.0149  -0.0000  -0.00064  0.00001     0.02 v+c    0.01
 E_band         2.18370794 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0001   0.0000  -0.00000 -0.00000     0.14 s     -0.17
  p    2.5155   0.7582    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   18.4384   3.5874    0.0178   0.0016  -0.00043 -0.00003    -0.01 cor   -0.17
  f    0.3975   0.0643   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  21.5844   5.0098    0.0181   0.0016  -0.00043 -0.00003     0.12 v+c   -0.05
 E_band         2.83086860 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0001   0.0001  -0.00000 -0.00000     0.57 s     -0.90
  p    2.4850   0.7937    0.0001   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   20.5775   4.6051   -0.0076   0.0086   0.00326 -0.00010    -0.07 cor   -0.90
  f    0.3819   0.0614   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.6802   6.0905   -0.0075   0.0088   0.00326 -0.00010     0.50 v+c   -0.40
 E_band         3.47789055 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0002           -0.00001
 E_band         4.89185546 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384988709754     
 <SCF>:   QEL    21.910821071722239     
 <SCF>:   QEL    23.004044686163301     
 <SCF>:   QEL    24.084586720070003     
 <SCF>:   QEL    12.994824317145527     
 <SCF>:   QEL    21.917051533170941     
 <SCF>:   QEL    23.009827370090957     
 <SCF>:   QEL    24.090486197316263     

          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  12.98838  -0.01162  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918   0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404   0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818136

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  5.1198D-06     B =  1.0272D-05
     rms-error for type  2:  V =  4.0169D-06     B =  1.2429D-05
     rms-error for type  3:  V =  3.3191D-06     B =  7.3785D-06
     rms-error for type  4:  V =  1.5109D-05     B =  2.2845D-05
     rms-error for type  5:  V =  2.7345D-06     B =  4.0553D-06
     rms-error for type  6:  V =  4.1511D-06     B =  1.0032D-05
     rms-error for type  7:  V =  5.4522D-06     B =  2.6638D-05
     rms-error for type  8:  V =  7.7538D-06     B =  6.9035D-05
     iter.  66     average:  V =  1.5109D-05     B =  6.9035D-05

     execution time for last iteration        11.107 sec


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


 *******************************************************************************
  66 ERR 0.151E-04 0.690E-04 EF  0.69784  0.00000 D  33.734 M   0.0002  -0.0000
     ETOT      -3090.29818136    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  =  -1.648

          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    -109.395939     2     2    core     -
          Al     1  13   2  s  1/2      -6.756923     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967753     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634833     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146262     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702021
          Ti     2  22   2  p  3/2     -31.279025     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696476
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042265     2     2    core     -
          V      3  23   2  s  1/2     -42.997836     2     4    core     -
          V      3  23   2  p  1/2     -36.122163
          V      3  23   2  p  3/2     -35.601872     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.211006     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055898     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744158
          Cr     4  24   2  p  3/2     -40.110562     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399194     2     2    core     -
          Al     5  13   2  s  1/2      -6.759339     2     4    core     -
          Al     5  13   2  p  1/2      -4.002532
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638099     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149821     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705548
          Ti     6  22   2  p  3/2     -31.282553     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045444     2     2    core     -
          V      7  23   2  s  1/2     -43.001104     2     4    core     -
          V      7  23   2  p  1/2     -36.125420
          V      7  23   2  p  3/2     -35.605129     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213118     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057892     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746161
          Cr     8  24   2  p  3/2     -40.112564     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593935      -345273.063    -0.997
   1   1s1/2  1/2  -1   2    -109.39593849       345273.063     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692343       -23342.784    -1.000
   1   2s1/2  1/2  -1   2      -6.75692254        23342.783     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96775341        -3545.238    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775307        -1181.777    -0.333
   1   2p1/2 -1/2   1   6      -4.00008839        -6007.439     0.333
   1   2p3/2  1/2  -2   6      -3.96775273         1181.715     0.333
   1   2p1/2  1/2   1   2      -4.00008873         6007.501    -0.333
   1   2p3/2  3/2  -2   2      -3.96775239         3545.238     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    -355.63483240     -1761354.795    -0.992
   2   1s1/2  1/2  -1   1    -355.63483264      1761354.793     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14626366      -154129.390    -0.999
   2   2s1/2  1/2  -1   2     -38.14626049       154129.409     0.999
                                                      0.018    -0.000

   2   2p3/2 -3/2  -2  10     -31.27902627       -25846.226    -0.998
   2   2p3/2 -1/2  -2   3     -31.27902547        -8615.450    -0.333
   2   2p1/2 -1/2   1   5     -31.70202071       -45067.635     0.332
   2   2p3/2  1/2  -2   6     -31.27902468         8615.369     0.333
   2   2p1/2  1/2   1   2     -31.70202148        45067.713    -0.332
   2   2p3/2  3/2  -2   2     -31.27902388        25846.229     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107716       -21236.614    -1.000
   2   3s1/2  1/2  -1   3      -3.38106857        21236.606     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.64831068        -2969.933    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830797         -990.118    -0.333
   2   3p1/2 -1/2   1   5      -1.69647513        -5193.051     0.333
   2   3p3/2  1/2  -2   3      -1.64830526          989.836     0.333
   2   3p1/2  1/2   1   3      -1.69647785         5193.335    -0.333
   2   3p3/2  3/2  -2   3      -1.64830255         2969.930     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: -0.00000000

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04226466     -2023733.455    -0.991
   3   1s1/2  1/2  -1   1    -392.04226463      2023733.460     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.99785902      -180157.873    -0.998
   3   2s1/2  1/2  -1   2     -42.99781253       180158.130     0.998
                                                      0.257    -0.000

   3   2p3/2 -3/2  -2   9     -35.60188989       -30276.034    -0.998
   3   2p3/2 -1/2  -2   4     -35.60187772       -10092.612    -0.333
   3   2p1/2 -1/2   1   5     -36.12215694       -53012.827     0.332
   3   2p3/2  1/2  -2   3     -35.60186555        10091.425     0.333
   3   2p1/2  1/2   1   3     -36.12216885        53013.969    -0.332
   3   2p3/2  3/2  -2   2     -35.60185339        30276.077     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94307797       -25399.088    -1.000
   3   3s1/2  1/2  -1   3      -3.94295766        25399.005     1.000
                                                     -0.083     0.000

   3   3p3/2 -3/2  -2  14      -2.02495247        -3601.929    -1.000
   3   3p3/2 -1/2  -2   4      -2.02491325        -1202.580    -0.332
   3   3p1/2 -1/2   1   5      -2.08635947        -6324.743     0.331
   3   3p3/2  1/2  -2   3      -2.02487408         1198.710     0.335
   3   3p1/2  1/2   1   3      -2.08639876         6328.632    -0.335
   3   3p3/2  3/2  -2   3      -2.02483496         3601.909     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.178
                                      (S)             0.179
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000030

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21100649     -2312160.716    -0.990
   4   1s1/2  1/2  -1   2    -430.21100510      2312160.753     0.990
                                                      0.037    -0.000

   4   2s1/2 -1/2  -1   7     -48.05601063      -209109.104    -0.998
   4   2s1/2  1/2  -1   3     -48.05578515       209110.358     0.998
                                                      1.254    -0.000

   4   2p3/2 -3/2  -2   9     -40.11065001       -35186.577    -0.998
   4   2p3/2 -1/2  -2   3     -40.11059109       -11731.638    -0.332
   4   2p1/2 -1/2   1   5     -40.74412874       -61880.726     0.331
   4   2p3/2  1/2  -2   3     -40.11053219        11726.153     0.333
   4   2p1/2  1/2   1   3     -40.74418634        61885.996    -0.332
   4   2p3/2  3/2  -2   2     -40.11047329        35186.789     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.49506612       -29945.594    -1.000
   4   3s1/2  1/2  -1   3      -4.49453739        29945.045     1.000
                                                     -0.549     0.000

   4   3p3/2 -3/2  -2  14      -2.38777224        -4285.930    -1.000
   4   3p3/2 -1/2  -2   4      -2.38760023        -1436.774    -0.327
   4   3p1/2 -1/2   1   5      -2.46417056        -7556.571     0.327
   4   3p3/2  1/2  -2   3      -2.38742900         1420.629     0.339
   4   3p1/2  1/2   1   3      -2.46434258         7572.841    -0.339
   4   3p3/2  3/2  -2   3      -2.38725853         4285.805     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.739
                                      (S)             0.742
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000055

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39919416      -345273.557    -0.997
   5   1s1/2  1/2  -1   2    -109.39919477       345273.557     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933847       -23344.557    -1.000
   5   2s1/2  1/2  -1   2      -6.75933907        23344.558     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019216        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019239        -1181.866    -0.333
   5   2p1/2 -1/2   1   6      -4.00253245        -6008.203     0.333
   5   2p3/2  1/2  -2   2      -3.97019262         1181.908     0.333
   5   2p1/2  1/2   1   2      -4.00253222         6008.161    -0.333
   5   2p3/2  3/2  -2   2      -3.97019285         3545.662     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    -355.63809917     -1761354.557    -0.992
   6   1s1/2  1/2  -1   1    -355.63809886      1761354.559     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981954      -154129.264    -0.999
   6   2s1/2  1/2  -1   2     -38.14982230       154129.247     0.999
                                                     -0.017     0.000

   6   2p3/2 -3/2  -2  10     -31.28255237       -25846.153    -0.998
   6   2p3/2 -1/2  -2   3     -31.28255305        -8615.349    -0.333
   6   2p1/2 -1/2   1   5     -31.70554821       -45067.571     0.332
   6   2p3/2  1/2  -2   6     -31.28255373         8615.419     0.333
   6   2p1/2  1/2   1   2     -31.70554755        45067.504    -0.332
   6   2p3/2  3/2  -2   2     -31.28255441        25846.150     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374482       -21241.456    -1.000
   6   3s1/2  1/2  -1   3      -3.38375232        21241.463     1.000
                                                      0.007    -0.000

   6   3p3/2 -3/2  -2  14      -1.65072843        -2971.042    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073078         -990.226    -0.333
   6   3p1/2 -1/2   1   5      -1.69892570        -5195.212     0.333
   6   3p3/2  1/2  -2   3      -1.65073313          990.470     0.333
   6   3p1/2  1/2   1   3      -1.69892333         5194.966    -0.333
   6   3p3/2  3/2  -2   3      -1.65073548         2971.045     1.000
                                                      0.000     0.000

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


          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   6    -392.04544418     -2023733.493    -0.991
   7   1s1/2  1/2  -1   1    -392.04544408      2023733.488     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.00108218      -180158.142    -0.998
   7   2s1/2  1/2  -1   2     -43.00112578       180157.900     0.998
                                                     -0.242     0.000

   7   2p3/2 -3/2  -2   9     -35.60511176       -30276.057    -0.998
   7   2p3/2 -1/2  -2   4     -35.60512315       -10091.456    -0.333
   7   2p1/2 -1/2   1   5     -36.12542526       -53013.898     0.332
   7   2p3/2  1/2  -2   3     -35.60513455        10092.568     0.333
   7   2p1/2  1/2   1   2     -36.12541411        53012.828    -0.332
   7   2p3/2  3/2  -2   2     -35.60514595        30276.016     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94563900       -25402.714    -1.000
   7   3s1/2  1/2  -1   3      -3.94575176        25402.794     1.000
                                                      0.080    -0.000

   7   3p3/2 -3/2  -2  14      -2.02734043        -3602.808    -1.000
   7   3p3/2 -1/2  -2   3      -2.02737708        -1199.132    -0.335
   7   3p1/2 -1/2   1   5      -2.08891769        -6330.038     0.335
   7   3p3/2  1/2  -2   3      -2.02741377         1202.756     0.332
   7   3p1/2  1/2   1   3      -2.08888088         6326.396    -0.331
   7   3p3/2  3/2  -2   3      -2.02745050         3602.827     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.166
                                      (S)            -0.167
  *********************************************************


          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    -430.21311686     -2312161.122    -0.990
   8   1s1/2  1/2  -1   1    -430.21311819      2312161.079     0.990
                                                     -0.043     0.000

   8   2s1/2 -1/2  -1   7     -48.05775808      -209110.649    -0.998
   8   2s1/2  1/2  -1   3     -48.05802616       209109.156     0.998
                                                     -1.493     0.000

   8   2p3/2 -3/2  -2   9     -40.11245894       -35186.851    -0.998
   8   2p3/2 -1/2  -2   3     -40.11252893       -11725.651    -0.333
   8   2p1/2 -1/2   1   5     -40.74619492       -61886.565     0.332
   8   2p3/2  1/2  -2   3     -40.11259892        11732.169     0.332
   8   2p1/2  1/2   1   3     -40.74612647        61880.303    -0.331
   8   2p3/2  3/2  -2   3     -40.11266893        35186.599     0.998
                                                      0.004     0.000

   8   3s1/2 -1/2  -1  11      -4.49623643       -29946.995    -1.000
   8   3s1/2  1/2  -1   3      -4.49686614        29947.639     1.000
                                                      0.645    -0.000

   8   3p3/2 -3/2  -2  14      -2.38885898        -4286.322    -1.000
   8   3p3/2 -1/2  -2   4      -2.38906193        -1419.292    -0.340
   8   3p1/2 -1/2   1   5      -2.46602050        -7575.256     0.340
   8   3p3/2  1/2  -2   3      -2.38926597         1438.529     0.326
   8   3p1/2  1/2   1   3      -2.46581554         7555.873    -0.326
   8   3p3/2  3/2  -2   3      -2.38947110         4286.468     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.888
                                      (S)            -0.892
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000065


 *******************************************************************************
                                <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       -0.0318342696
                  INT       -0.0318342696     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000018565
                  INT       -0.0000018565     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000690
                  INT        0.0000000690     RAT   0.9999999998
 IT   2  charge   DNS       -0.0392964088
                  INT       -0.0392964088     RAT   1.0000000000
 IT   2  spin     DNS        0.0000103841
                  INT        0.0000103841     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000027650
                  INT       -0.0000027650     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932731
                  INT       -0.0197932731     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000914970
                  INT       -0.0000914970     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000030137
                  INT        0.0000030137     RAT   1.0000000000
 IT   4  charge   DNS        0.0014220111
                  INT        0.0014220111     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002309819
                  INT       -0.0002309819     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000026665
                  INT        0.0000026665     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007376
                  INT       -0.0320007376     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000005414
                  INT       -0.0000005414     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000301
                  INT       -0.0000000301     RAT   1.0000000024
 IT   6  charge   DNS       -0.0420108311
                  INT       -0.0420108311     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000165065
                  INT       -0.0000165065     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000018853
                  INT        0.0000018853     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251658692
                  INT       -0.0251658692     RAT   1.0000000000
 IT   7  spin     DNS        0.0000682990
                  INT        0.0000682990     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000032523
                  INT       -0.0000032523     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039390690
                  INT       -0.0039390690     RAT   1.0000000000
 IT   8  spin     DNS        0.0002530403
                  INT        0.0002530403     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000048346
                  INT       -0.0000048346     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999994359
 <SCF>:     TOTDOSEF    33.7342713056  TOTDOSEFX   33.7342713056

 <CHRDNS>:  TOTNOS       8.9999994359  DQ          -0.0000005641
 <CHRDNS>:  TOTDOS      33.7342713056  TOTDOSX     33.7342713056


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000056 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69784461


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0000  -0.0000   0.00000  0.00000    -0.09 s     -0.00
  p    1.7508   1.5391   -0.0001  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.8096   0.3404    0.0005   0.0001  -0.00008 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0001   0.0000  -0.00002  0.00000   -0.00
 sum   4.1415   2.9884    0.0005   0.0000  -0.00007 -0.00000    -0.09 v+c   -0.09
 E_band         1.28203378 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0001  -0.0000   0.00000  0.00000    -0.05 s      0.01
  p    2.7370   0.6866   -0.0008   0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0176  -0.0001   0.00077 -0.00002    -0.00 cor    0.01
  f    0.4132   0.0671    0.0001   0.0000  -0.00002  0.00000   -0.00
 sum  18.5897   3.9108   -0.0185  -0.0001   0.00077 -0.00002    -0.05 v+c   -0.04
 E_band         2.19093535 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0000   0.00000  0.00000    -0.17 s      0.18
  p    2.5968   0.7500   -0.0007  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6440   3.5881   -0.0184  -0.0018   0.00049  0.00003     0.01 cor    0.18
  f    0.3968   0.0639    0.0001   0.0000  -0.00002  0.00000   -0.00
 sum  21.8619   5.0040   -0.0190  -0.0018   0.00049  0.00003    -0.16 v+c    0.02
 E_band         2.83924607 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0001   0.00000  0.00000    -0.50 s      0.74
  p    2.5595   0.7869   -0.0005  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   19.9871   4.6037    0.0097  -0.0072  -0.00256  0.00007     0.06 cor    0.74
  f    0.3813   0.0610    0.0001   0.0000  -0.00002  0.00000   -0.00
 sum  23.1542   6.0846    0.0092  -0.0074  -0.00256  0.00007    -0.45 v+c    0.29
 E_band         3.48417472 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0000  -0.00000 -0.00000     0.07 s      0.00
  p    1.7381   1.5400    0.0001   0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0005  -0.0001   0.00006  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.2169   2.9948   -0.0005  -0.0000   0.00006  0.00000     0.07 v+c    0.07
 E_band         1.27902095 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0001   0.0000  -0.00000 -0.00000     0.02 s     -0.01
  p    2.6450   0.6959    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0143   0.0001  -0.00063  0.00001     0.00 cor   -0.01
  f    0.4141   0.0674   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  17.7980   3.9171    0.0147  -0.0000  -0.00063  0.00001     0.02 v+c    0.01
 E_band         2.18370814 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0001   0.0000  -0.00000 -0.00000     0.13 s     -0.17
  p    2.5155   0.7582    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   18.4383   3.5874    0.0176   0.0016  -0.00043 -0.00003    -0.01 cor   -0.17
  f    0.3975   0.0643   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  21.5843   5.0098    0.0179   0.0016  -0.00043 -0.00003     0.12 v+c   -0.05
 E_band         2.83086870 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0001   0.0001  -0.00000 -0.00000     0.56 s     -0.89
  p    2.4850   0.7937    0.0001   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   20.5775   4.6051   -0.0075   0.0085   0.00321 -0.00009    -0.07 cor   -0.89
  f    0.3819   0.0614   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.6802   6.0905   -0.0074   0.0087   0.00322 -0.00009     0.49 v+c   -0.40
 E_band         3.47789044 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0002           -0.00001
 E_band         4.89185559 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384849069362     
 <SCF>:   QEL    21.910821242782720     
 <SCF>:   QEL    23.004044745916008     
 <SCF>:   QEL    24.084586610847719     
 <SCF>:   QEL    12.994824443781077     
 <SCF>:   QEL    21.917051747664587     
 <SCF>:   QEL    23.009827431013015     
 <SCF>:   QEL    24.090485833345976     

          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  12.98838  -0.01162  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404   0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459   0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818136

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  3.1103D-06     B =  1.0170D-05
     rms-error for type  2:  V =  5.9278D-06     B =  1.2871D-05
     rms-error for type  3:  V =  2.8739D-06     B =  7.6736D-06
     rms-error for type  4:  V =  1.6003D-05     B =  2.2630D-05
     rms-error for type  5:  V =  2.0093D-06     B =  4.0050D-06
     rms-error for type  6:  V =  6.2688D-06     B =  1.0573D-05
     rms-error for type  7:  V =  4.8550D-06     B =  2.5771D-05
     rms-error for type  8:  V =  1.0668D-05     B =  6.7806D-05
     iter.  67     average:  V =  1.6003D-05     B =  6.7806D-05

     execution time for last iteration        11.113 sec


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


 *******************************************************************************
  67 ERR 0.160E-04 0.678E-04 EF  0.69784  0.00000 D  33.734 M   0.0002  -0.0000
     ETOT      -3090.29818136    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  =  -1.648

          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    -109.395938     2     2    core     -
          Al     1  13   2  s  1/2      -6.756923     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967753     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634831     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146262     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702021
          Ti     2  22   2  p  3/2     -31.279025     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696476
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042263     2     2    core     -
          V      3  23   2  s  1/2     -42.997835     2     4    core     -
          V      3  23   2  p  1/2     -36.122162
          V      3  23   2  p  3/2     -35.601870     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.211002     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055896     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744155
          Cr     4  24   2  p  3/2     -40.110559     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399194     2     2    core     -
          Al     5  13   2  s  1/2      -6.759339     2     4    core     -
          Al     5  13   2  p  1/2      -4.002532
          Al     5  13   2  p  3/2      -3.970192     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638098     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149820     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705547
          Ti     6  22   2  p  3/2     -31.282553     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045442     2     2    core     -
          V      7  23   2  s  1/2     -43.001103     2     4    core     -
          V      7  23   2  p  1/2     -36.125418
          V      7  23   2  p  3/2     -35.605128     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213114     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057890     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746158
          Cr     8  24   2  p  3/2     -40.112562     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593882      -345273.062    -0.997
   1   1s1/2  1/2  -1   2    -109.39593797       345273.062     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692348       -23342.783    -1.000
   1   2s1/2  1/2  -1   2      -6.75692260        23342.783     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96775344        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775310        -1181.777    -0.333
   1   2p1/2 -1/2   1   6      -4.00008842        -6007.439     0.333
   1   2p3/2  1/2  -2   2      -3.96775276         1181.715     0.333
   1   2p1/2  1/2   1   2      -4.00008876         6007.501    -0.333
   1   2p3/2  3/2  -2   2      -3.96775243         3545.237     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    -355.63483127     -1761354.794    -0.992
   2   1s1/2  1/2  -1   1    -355.63483150      1761354.793     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.14626323      -154129.389    -0.999
   2   2s1/2  1/2  -1   2     -38.14626008       154129.407     0.999
                                                      0.018    -0.000

   2   2p3/2 -3/2  -2  10     -31.27902575       -25846.226    -0.998
   2   2p3/2 -1/2  -2   3     -31.27902497        -8615.449    -0.333
   2   2p1/2 -1/2   1   5     -31.70202020       -45067.635     0.332
   2   2p3/2  1/2  -2   6     -31.27902418         8615.369     0.333
   2   2p1/2  1/2   1   2     -31.70202097        45067.712    -0.332
   2   2p3/2  3/2  -2   2     -31.27902339        25846.229     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107714       -21236.614    -1.000
   2   3s1/2  1/2  -1   3      -3.38106861        21236.606     1.000
                                                     -0.007     0.000

   2   3p3/2 -3/2  -2  14      -1.64831066        -2969.933    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830797         -990.117    -0.333
   2   3p1/2 -1/2   1   5      -1.69647514        -5193.051     0.333
   2   3p3/2  1/2  -2   3      -1.64830528          989.837     0.333
   2   3p1/2  1/2   1   3      -1.69647785         5193.334    -0.333
   2   3p3/2  3/2  -2   3      -1.64830259         2969.930     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: -0.00000000

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04226266     -2023733.454    -0.991
   3   1s1/2  1/2  -1   1    -392.04226263      2023733.458     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.99785721      -180157.875    -0.998
   3   2s1/2  1/2  -1   2     -42.99781220       180158.123     0.998
                                                      0.249    -0.000

   3   2p3/2 -3/2  -2   9     -35.60188813       -30276.034    -0.998
   3   2p3/2 -1/2  -2   4     -35.60187634       -10092.593    -0.333
   3   2p1/2 -1/2   1   5     -36.12215593       -53012.844     0.332
   3   2p3/2  1/2  -2   3     -35.60186456        10091.444     0.333
   3   2p1/2  1/2   1   3     -36.12216747        53013.950    -0.332
   3   2p3/2  3/2  -2   2     -35.60185278        30276.076     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.94307597       -25399.085    -1.000
   3   3s1/2  1/2  -1   3      -3.94295948        25399.005     1.000
                                                     -0.080     0.000

   3   3p3/2 -3/2  -2  14      -2.02495053        -3601.928    -1.000
   3   3p3/2 -1/2  -2   4      -2.02491256        -1202.518    -0.332
   3   3p1/2 -1/2   1   5      -2.08636001        -6324.805     0.331
   3   3p3/2  1/2  -2   3      -2.02487464         1198.772     0.335
   3   3p1/2  1/2   1   3      -2.08639806         6328.570    -0.335
   3   3p3/2  3/2  -2   3      -2.02483676         3601.909     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.172
                                      (S)             0.173
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000029

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21100262     -2312160.714    -0.990
   4   1s1/2  1/2  -1   1    -430.21100127      2312160.750     0.990
                                                      0.036    -0.000

   4   2s1/2 -1/2  -1   7     -48.05600492      -209109.120    -0.998
   4   2s1/2  1/2  -1   3     -48.05578681       209110.333     0.998
                                                      1.213    -0.000

   4   2p3/2 -3/2  -2   9     -40.11064486       -35186.580    -0.998
   4   2p3/2 -1/2  -2   3     -40.11058787       -11731.548    -0.332
   4   2p1/2 -1/2   1   5     -40.74412740       -61880.811     0.331
   4   2p3/2  1/2  -2   3     -40.11053089        11726.242     0.333
   4   2p1/2  1/2   1   3     -40.74418312        61885.909    -0.332
   4   2p3/2  3/2  -2   2     -40.11047392        35186.785     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.49505738       -29945.583    -1.000
   4   3s1/2  1/2  -1   3      -4.49454593        29945.052     1.000
                                                     -0.531     0.000

   4   3p3/2 -3/2  -2  14      -2.38776377        -4285.927    -1.000
   4   3p3/2 -1/2  -2   4      -2.38759741        -1436.505    -0.327
   4   3p1/2 -1/2   1   5      -2.46417324        -7556.841     0.327
   4   3p3/2  1/2  -2   3      -2.38743177         1420.888     0.339
   4   3p1/2  1/2   1   3      -2.46433964         7572.579    -0.339
   4   3p3/2  3/2  -2   3      -2.38726685         4285.807     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.715
                                      (S)             0.718
  *********************************************************


          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    -109.39919358      -345273.556    -0.997
   5   1s1/2  1/2  -1   2    -109.39919416       345273.556     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933847       -23344.557    -1.000
   5   2s1/2  1/2  -1   2      -6.75933904        23344.557     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019215        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019237        -1181.867    -0.333
   5   2p1/2 -1/2   1   6      -4.00253241        -6008.202     0.333
   5   2p3/2  1/2  -2   2      -3.97019258         1181.907     0.333
   5   2p1/2  1/2   1   2      -4.00253219         6008.162    -0.333
   5   2p3/2  3/2  -2   2      -3.97019280         3545.662     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    -355.63809788     -1761354.556    -0.992
   6   1s1/2  1/2  -1   1    -355.63809758      1761354.558     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981913      -154129.261    -0.999
   6   2s1/2  1/2  -1   2     -38.14982172       154129.246     0.999
                                                     -0.016     0.000

   6   2p3/2 -3/2  -2  10     -31.28255184       -25846.152    -0.998
   6   2p3/2 -1/2  -2   3     -31.28255248        -8615.351    -0.333
   6   2p1/2 -1/2   1   5     -31.70554760       -45067.568     0.332
   6   2p3/2  1/2  -2   6     -31.28255312         8615.416     0.333
   6   2p1/2  1/2   1   2     -31.70554698        45067.506    -0.332
   6   2p3/2  3/2  -2   2     -31.28255376        25846.150     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374504       -21241.456    -1.000
   6   3s1/2  1/2  -1   3      -3.38375209        21241.463     1.000
                                                      0.007    -0.000

   6   3p3/2 -3/2  -2  14      -1.65072864        -2971.042    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073084         -990.233    -0.333
   6   3p1/2 -1/2   1   5      -1.69892561        -5195.204     0.333
   6   3p3/2  1/2  -2   3      -1.65073304          990.462     0.333
   6   3p1/2  1/2   1   3      -1.69892340         5194.973    -0.333
   6   3p3/2  3/2  -2   3      -1.65073525         2971.045     1.000
                                                      0.000     0.000

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


          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   6    -392.04544207     -2023733.491    -0.991
   7   1s1/2  1/2  -1   1    -392.04544196      2023733.487     0.991
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -43.00108150      -180158.137    -0.998
   7   2s1/2  1/2  -1   2     -43.00112422       180157.900     0.998
                                                     -0.237     0.000

   7   2p3/2 -3/2  -2   9     -35.60511087       -30276.056    -0.998
   7   2p3/2 -1/2  -2   4     -35.60512203       -10091.468    -0.333
   7   2p1/2 -1/2   1   5     -36.12542390       -53013.887     0.332
   7   2p3/2  1/2  -2   3     -35.60513320        10092.557     0.333
   7   2p1/2  1/2   1   2     -36.12541297        53012.838    -0.332
   7   2p3/2  3/2  -2   2     -35.60514437        30276.016     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.94564005       -25402.714    -1.000
   7   3s1/2  1/2  -1   3      -3.94575052        25402.792     1.000
                                                      0.078    -0.000

   7   3p3/2 -3/2  -2  14      -2.02734147        -3602.808    -1.000
   7   3p3/2 -1/2  -2   3      -2.02737737        -1199.168    -0.335
   7   3p1/2 -1/2   1   5      -2.08891723        -6330.001     0.335
   7   3p3/2  1/2  -2   3      -2.02741331         1202.719     0.332
   7   3p1/2  1/2   1   3      -2.08888117         6326.432    -0.331
   7   3p3/2  3/2  -2   3      -2.02744930         3602.827     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.163
                                      (S)            -0.163
  *********************************************************


          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    -430.21311302     -2312161.119    -0.990
   8   1s1/2  1/2  -1   1    -430.21311431      2312161.077     0.990
                                                     -0.042     0.000

   8   2s1/2 -1/2  -1   7     -48.05775968      -209110.624    -0.998
   8   2s1/2  1/2  -1   3     -48.05802059       209109.171     0.998
                                                     -1.453     0.000

   8   2p3/2 -3/2  -2   9     -40.11245953       -35186.846    -0.998
   8   2p3/2 -1/2  -2   3     -40.11252764       -11725.738    -0.333
   8   2p1/2 -1/2   1   5     -40.74619176       -61886.479     0.332
   8   2p3/2  1/2  -2   3     -40.11259576        11732.081     0.332
   8   2p1/2  1/2   1   3     -40.74612514        61880.385    -0.331
   8   2p3/2  3/2  -2   3     -40.11266390        35186.601     0.998
                                                      0.004     0.000

   8   3s1/2 -1/2  -1  11      -4.49624477       -29947.001    -1.000
   8   3s1/2  1/2  -1   3      -4.49685762        29947.629     1.000
                                                      0.627    -0.000

   8   3p3/2 -3/2  -2  14      -2.38886710        -4286.324    -1.000
   8   3p3/2 -1/2  -2   4      -2.38906465        -1419.543    -0.340
   8   3p1/2 -1/2   1   5      -2.46601763        -7575.002     0.340
   8   3p3/2  1/2  -2   3      -2.38926322         1438.266     0.326
   8   3p1/2  1/2   1   3      -2.46581815         7556.138    -0.326
   8   3p3/2  3/2  -2   3      -2.38946284         4286.466     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.864
                                      (S)            -0.868
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000064


 *******************************************************************************
                                <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       -0.0318342720
                  INT       -0.0318342720     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000018288
                  INT       -0.0000018288     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000678
                  INT        0.0000000678     RAT   1.0000000004
 IT   2  charge   DNS       -0.0392964036
                  INT       -0.0392964036     RAT   1.0000000000
 IT   2  spin     DNS        0.0000100190
                  INT        0.0000100190     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000026992
                  INT       -0.0000026992     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932707
                  INT       -0.0197932707     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000889257
                  INT       -0.0000889257     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000029099
                  INT        0.0000029099     RAT   1.0000000000
 IT   4  charge   DNS        0.0014220200
                  INT        0.0014220200     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002241342
                  INT       -0.0002241342     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000025810
                  INT        0.0000025810     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007392
                  INT       -0.0320007392     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000005468
                  INT       -0.0000005468     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000289
                  INT       -0.0000000289     RAT   0.9999999985
 IT   6  charge   DNS       -0.0420108289
                  INT       -0.0420108289     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000161549
                  INT       -0.0000161549     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000018196
                  INT        0.0000018196     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251658705
                  INT       -0.0251658705     RAT   1.0000000000
 IT   7  spin     DNS        0.0000663134
                  INT        0.0000663134     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000031798
                  INT       -0.0000031798     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039390665
                  INT       -0.0039390665     RAT   1.0000000000
 IT   8  spin     DNS        0.0002457199
                  INT        0.0002457199     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000047062
                  INT       -0.0000047062     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000792
 <SCF>:     TOTDOSEF    33.7342626908  TOTDOSEFX   33.7342626908

 <CHRDNS>:  TOTNOS       9.0000000792  DQ           0.0000000792
 <CHRDNS>:  TOTDOS      33.7342626908  TOTDOSX     33.7342626908


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

 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    0.69784461


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0000  -0.0000   0.00000  0.00000    -0.08 s     -0.00
  p    1.7508   1.5391   -0.0001  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.8096   0.3404    0.0005   0.0001  -0.00007 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0001   0.0000  -0.00002  0.00000   -0.00
 sum   4.1415   2.9884    0.0005   0.0000  -0.00007 -0.00000    -0.09 v+c   -0.09
 E_band         1.28203376 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0001  -0.0000   0.00000  0.00000    -0.04 s      0.01
  p    2.7370   0.6866   -0.0008   0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0172  -0.0001   0.00075 -0.00001    -0.00 cor    0.01
  f    0.4132   0.0671    0.0001   0.0000  -0.00002  0.00000   -0.00
 sum  18.5897   3.9108   -0.0180  -0.0001   0.00075 -0.00002    -0.05 v+c   -0.04
 E_band         2.19093517 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0000   0.00000  0.00000    -0.17 s      0.17
  p    2.5968   0.7500   -0.0007  -0.0000   0.00002 -0.00000    -0.00 ns    -0.00
  d   18.6440   3.5881   -0.0179  -0.0017   0.00048  0.00003     0.01 cor    0.17
  f    0.3968   0.0639    0.0001   0.0000  -0.00002  0.00000   -0.00
 sum  21.8619   5.0040   -0.0185  -0.0018   0.00048  0.00003    -0.15 v+c    0.02
 E_band         2.83924600 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0001   0.00000  0.00000    -0.49 s      0.72
  p    2.5595   0.7869   -0.0005  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   19.9871   4.6037    0.0093  -0.0070  -0.00247  0.00007     0.06 cor    0.71
  f    0.3813   0.0610    0.0001   0.0000  -0.00002  0.00000   -0.00
 sum  23.1542   6.0846    0.0089  -0.0072  -0.00248  0.00007    -0.43 v+c    0.28
 E_band         3.48417498 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0000  -0.00000 -0.00000     0.07 s      0.00
  p    1.7381   1.5400    0.0001   0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0005  -0.0001   0.00006  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.2169   2.9948   -0.0005  -0.0000   0.00006  0.00000     0.07 v+c    0.07
 E_band         1.27902089 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0001   0.0000  -0.00000 -0.00000     0.02 s     -0.01
  p    2.6450   0.6959    0.0004  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0139   0.0001  -0.00062  0.00001     0.00 cor   -0.01
  f    0.4141   0.0674   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  17.7980   3.9171    0.0143  -0.0000  -0.00061  0.00001     0.02 v+c    0.01
 E_band         2.18370795 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0001   0.0000  -0.00000 -0.00000     0.13 s     -0.16
  p    2.5155   0.7582    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   18.4383   3.5874    0.0171   0.0016  -0.00041 -0.00003    -0.01 cor   -0.16
  f    0.3975   0.0643   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  21.5843   5.0098    0.0173   0.0016  -0.00041 -0.00003     0.12 v+c   -0.05
 E_band         2.83086860 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0001   0.0001  -0.00000 -0.00000     0.55 s     -0.87
  p    2.4850   0.7937    0.0001   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   20.5775   4.6051   -0.0073   0.0083   0.00313 -0.00009    -0.07 cor   -0.86
  f    0.3819   0.0614   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.6802   6.0905   -0.0072   0.0085   0.00313 -0.00009     0.48 v+c   -0.39
 E_band         3.47789065 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0002           -0.00001
 E_band         4.89185556 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384778162658     
 <SCF>:   QEL    21.910820871972717     
 <SCF>:   QEL    23.004044737951620     
 <SCF>:   QEL    24.084587179000124     
 <SCF>:   QEL    12.994824261369100     
 <SCF>:   QEL    21.917051389676363     
 <SCF>:   QEL    23.009827400074808     
 <SCF>:   QEL    24.090486273047379     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404   0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818136

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.9954D-06     B =  9.9181D-06
     rms-error for type  2:  V =  1.4358D-06     B =  1.2327D-05
     rms-error for type  3:  V =  2.6860D-06     B =  7.0679D-06
     rms-error for type  4:  V =  9.8701D-06     B =  2.1129D-05
     rms-error for type  5:  V =  3.3462D-06     B =  3.8907D-06
     rms-error for type  6:  V =  1.8322D-06     B =  9.9393D-06
     rms-error for type  7:  V =  4.1631D-06     B =  2.6510D-05
     rms-error for type  8:  V =  7.3386D-06     B =  6.6934D-05
     iter.  68     average:  V =  9.8701D-06     B =  6.6934D-05

     execution time for last iteration        11.102 sec


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


 *******************************************************************************
  68 ERR 0.987E-05 0.669E-04 EF  0.69784 -0.00000 D  33.734 M   0.0002  -0.0000
     ETOT      -3090.29818136    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  =  -1.648

          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    -109.395938     2     2    core     -
          Al     1  13   2  s  1/2      -6.756923     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967753     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634827     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146260     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702019
          Ti     2  22   2  p  3/2     -31.279023     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696476
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042256     2     2    core     -
          V      3  23   2  s  1/2     -42.997832     2     4    core     -
          V      3  23   2  p  1/2     -36.122159
          V      3  23   2  p  3/2     -35.601867     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024893     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210990     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055891     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744149
          Cr     4  24   2  p  3/2     -40.110553     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494801     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464255
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399194     2     2    core     -
          Al     5  13   2  s  1/2      -6.759339     2     4    core     -
          Al     5  13   2  p  1/2      -4.002532
          Al     5  13   2  p  3/2      -3.970192     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638093     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149819     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705545
          Ti     6  22   2  p  3/2     -31.282551     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383748     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698924
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045436     2     2    core     -
          V      7  23   2  s  1/2     -43.001100     2     4    core     -
          V      7  23   2  p  1/2     -36.125415
          V      7  23   2  p  3/2     -35.605124     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213101     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057885     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746153
          Cr     8  24   2  p  3/2     -40.112556     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593845      -345273.062    -0.997
   1   1s1/2  1/2  -1   2    -109.39593769       345273.062     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692342       -23342.783    -1.000
   1   2s1/2  1/2  -1   2      -6.75692263        23342.782     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96775335        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775305        -1181.774    -0.333
   1   2p1/2 -1/2   1   6      -4.00008841        -6007.442     0.333
   1   2p3/2  1/2  -2   2      -3.96775275         1181.718     0.333
   1   2p1/2  1/2   1   2      -4.00008871         6007.497    -0.333
   1   2p3/2  3/2  -2   2      -3.96775245         3545.237     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    -355.63482641     -1761354.790    -0.992
   2   1s1/2  1/2  -1   1    -355.63482661      1761354.788     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14626128      -154129.385    -0.999
   2   2s1/2  1/2  -1   2     -38.14625870       154129.400     0.999
                                                      0.015    -0.000

   2   2p3/2 -3/2  -2  10     -31.27902352       -25846.225    -0.998
   2   2p3/2 -1/2  -2   3     -31.27902287        -8615.442    -0.333
   2   2p1/2 -1/2   1   5     -31.70201822       -45067.640     0.332
   2   2p3/2  1/2  -2   6     -31.27902223         8615.376     0.333
   2   2p1/2  1/2   1   2     -31.70201885        45067.703    -0.332
   2   2p3/2  3/2  -2   2     -31.27902158        25846.227     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107629       -21236.612    -1.000
   2   3s1/2  1/2  -1   3      -3.38106933        21236.606     1.000
                                                     -0.006     0.000

   2   3p3/2 -3/2  -2  14      -1.64830984        -2969.932    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830765         -990.091    -0.333
   2   3p1/2 -1/2   1   5      -1.69647532        -5193.077     0.333
   2   3p3/2  1/2  -2   3      -1.64830545          989.863     0.333
   2   3p1/2  1/2   1   3      -1.69647752         5193.307    -0.333
   2   3p3/2  3/2  -2   3      -1.64830326         2969.930     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: -0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04225638     -2023733.449    -0.991
   3   1s1/2  1/2  -1   1    -392.04225636      2023733.453     0.991
                                                      0.004    -0.000

   3   2s1/2 -1/2  -1   7     -42.99785150      -180157.885    -0.998
   3   2s1/2  1/2  -1   2     -42.99781268       180158.099     0.998
                                                      0.214    -0.000

   3   2p3/2 -3/2  -2   9     -35.60188265       -30276.035    -0.998
   3   2p3/2 -1/2  -2   4     -35.60187249       -10092.513    -0.333
   3   2p1/2 -1/2   1   5     -36.12215365       -53012.918     0.332
   3   2p3/2  1/2  -2   3     -35.60186233        10091.522     0.333
   3   2p1/2  1/2   1   3     -36.12216359        53013.871    -0.332
   3   2p3/2  3/2  -2   2     -35.60185217        30276.071     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94306778       -25399.077    -1.000
   3   3s1/2  1/2  -1   3      -3.94296732        25399.007     1.000
                                                     -0.069     0.000

   3   3p3/2 -3/2  -2  14      -2.02494256        -3601.927    -1.000
   3   3p3/2 -1/2  -2   3      -2.02490981        -1202.259    -0.332
   3   3p1/2 -1/2   1   5      -2.08636246        -6325.064     0.332
   3   3p3/2  1/2  -2   3      -2.02487711         1199.028     0.335
   3   3p1/2  1/2   1   3      -2.08639527         6328.311    -0.334
   3   3p3/2  3/2  -2   3      -2.02484444         3601.910     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:  0.00000025

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21099026     -2312160.707    -0.990
   4   1s1/2  1/2  -1   1    -430.21098914      2312160.736     0.990
                                                      0.030    -0.000

   4   2s1/2 -1/2  -1   7     -48.05598119      -209109.208    -0.998
   4   2s1/2  1/2  -1   3     -48.05580034       209110.214     0.998
                                                      1.006    -0.000

   4   2p3/2 -3/2  -2   9     -40.11062432       -35186.594    -0.998
   4   2p3/2 -1/2  -2   3     -40.11057707       -11731.093    -0.332
   4   2p1/2 -1/2   1   5     -40.74412614       -61881.240     0.331
   4   2p3/2  1/2  -2   3     -40.11052982        11726.694     0.333
   4   2p1/2  1/2   1   3     -40.74417235        61885.468    -0.332
   4   2p3/2  3/2  -2   2     -40.11048258        35186.764     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.49501349       -29945.531    -1.000
   4   3s1/2  1/2  -1   3      -4.49458932        29945.092     1.000
                                                     -0.439     0.000

   4   3p3/2 -3/2  -2  14      -2.38772118        -4285.916    -1.000
   4   3p3/2 -1/2  -2   4      -2.38758330        -1435.150    -0.328
   4   3p1/2 -1/2   1   5      -2.46418698        -7558.205     0.328
   4   3p3/2  1/2  -2   3      -2.38744591         1422.196     0.338
   4   3p1/2  1/2   1   3      -2.46432499         7571.258    -0.338
   4   3p3/2  3/2  -2   3      -2.38730902         4285.816     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.594
                                      (S)             0.596
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000045

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39919333      -345273.556    -0.997
   5   1s1/2  1/2  -1   2    -109.39919377       345273.556     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933844       -23344.557    -1.000
   5   2s1/2  1/2  -1   2      -6.75933887        23344.557     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019211        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019227        -1181.872    -0.333
   5   2p1/2 -1/2   1   6      -4.00253226        -6008.197     0.333
   5   2p3/2  1/2  -2   2      -3.97019244         1181.902     0.333
   5   2p1/2  1/2   1   2      -4.00253210         6008.167    -0.333
   5   2p3/2  3/2  -2   2      -3.97019260         3545.662     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    -355.63809285     -1761354.552    -0.992
   6   1s1/2  1/2  -1   1    -355.63809260      1761354.553     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981760      -154129.255    -0.999
   6   2s1/2  1/2  -1   2     -38.14981983       154129.241     0.999
                                                     -0.014     0.000

   6   2p3/2 -3/2  -2  10     -31.28254990       -25846.151    -0.998
   6   2p3/2 -1/2  -2   3     -31.28255045        -8615.355    -0.333
   6   2p1/2 -1/2   1   5     -31.70554546       -45067.562     0.332
   6   2p3/2  1/2  -2   6     -31.28255100         8615.411     0.333
   6   2p1/2  1/2   1   2     -31.70554492        45067.508    -0.332
   6   2p3/2  3/2  -2   2     -31.28255156        25846.148     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374544       -21241.455    -1.000
   6   3s1/2  1/2  -1   3      -3.38375152        21241.461     1.000
                                                      0.006    -0.000

   6   3p3/2 -3/2  -2  14      -1.65072899        -2971.042    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073090         -990.249    -0.333
   6   3p1/2 -1/2   1   5      -1.69892537        -5195.188     0.333
   6   3p3/2  1/2  -2   3      -1.65073280          990.447     0.333
   6   3p1/2  1/2   1   2      -1.69892345         5194.989    -0.333
   6   3p3/2  3/2  -2   3      -1.65073471         2971.044     1.000
                                                      0.000     0.000

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


          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   6    -392.04543558     -2023733.486    -0.991
   7   1s1/2  1/2  -1   1    -392.04543550      2023733.482     0.991
                                                     -0.004     0.000

   7   2s1/2 -1/2  -1   7     -43.00108216      -180158.111    -0.998
   7   2s1/2  1/2  -1   2     -43.00111814       180157.911     0.998
                                                     -0.200     0.000

   7   2p3/2 -3/2  -2   9     -35.60511035       -30276.051    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511976       -10091.553    -0.333
   7   2p1/2 -1/2   1   5     -36.12541986       -53013.801     0.332
   7   2p3/2  1/2  -2   3     -35.60512917        10092.470     0.333
   7   2p1/2  1/2   1   2     -36.12541065        53012.918    -0.332
   7   2p3/2  3/2  -2   2     -35.60513857        30276.017     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94564855       -25402.717    -1.000
   7   3s1/2  1/2  -1   3      -3.94574160        25402.783     1.000
                                                      0.066    -0.000

   7   3p3/2 -3/2  -2  14      -2.02734980        -3602.809    -1.000
   7   3p3/2 -1/2  -2   3      -2.02738004        -1199.447    -0.335
   7   3p1/2 -1/2   1   5      -2.08891419        -6329.720     0.334
   7   3p3/2  1/2  -2   3      -2.02741032         1202.437     0.332
   7   3p1/2  1/2   1   3      -2.08888382         6326.714    -0.332
   7   3p3/2  3/2  -2   3      -2.02744062         3602.825     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.137
                                      (S)            -0.138
  *********************************************************


          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    -430.21310095     -2312161.106    -0.990
   8   1s1/2  1/2  -1   1    -430.21310205      2312161.070     0.990
                                                     -0.036     0.000

   8   2s1/2 -1/2  -1   7     -48.05777391      -209110.503    -0.998
   8   2s1/2  1/2  -1   3     -48.05799649       209109.263     0.998
                                                     -1.240     0.000

   8   2p3/2 -3/2  -2   9     -40.11246876       -35186.825    -0.998
   8   2p3/2 -1/2  -2   3     -40.11252686       -11726.202    -0.333
   8   2p1/2 -1/2   1   5     -40.74618101       -61886.026     0.332
   8   2p3/2  1/2  -2   3     -40.11258498        11731.614     0.332
   8   2p1/2  1/2   1   3     -40.74612418        61880.827    -0.331
   8   2p3/2  3/2  -2   2     -40.11264311        35186.616     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.49628962       -29947.041    -1.000
   8   3s1/2  1/2  -1   3      -4.49681234        29947.578     1.000
                                                      0.537    -0.000

   8   3p3/2 -3/2  -2  14      -2.38891075        -4286.333    -1.000
   8   3p3/2 -1/2  -2   4      -2.38907936        -1420.891    -0.339
   8   3p1/2 -1/2   1   5      -2.46600247        -7573.642     0.339
   8   3p3/2  1/2  -2   3      -2.38924872         1436.859     0.327
   8   3p1/2  1/2   1   3      -2.46583234         7557.553    -0.327
   8   3p3/2  3/2  -2   3      -2.38941883         4286.454     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.736
                                      (S)            -0.739
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000054


 *******************************************************************************
                                <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       -0.0318342740
                  INT       -0.0318342740     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000016191
                  INT       -0.0000016191     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000582
                  INT        0.0000000582     RAT   1.0000000003
 IT   2  charge   DNS       -0.0392963741
                  INT       -0.0392963741     RAT   1.0000000000
 IT   2  spin     DNS        0.0000083800
                  INT        0.0000083800     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000023261
                  INT       -0.0000023261     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932747
                  INT       -0.0197932747     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000760255
                  INT       -0.0000760255     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000024538
                  INT        0.0000024538     RAT   1.0000000000
 IT   4  charge   DNS        0.0014220666
                  INT        0.0014220666     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001882785
                  INT       -0.0001882785     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000021639
                  INT        0.0000021639     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007389
                  INT       -0.0320007389     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000005234
                  INT       -0.0000005234     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000249
                  INT       -0.0000000249     RAT   1.0000000007
 IT   6  charge   DNS       -0.0420108114
                  INT       -0.0420108114     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000139154
                  INT       -0.0000139154     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000014971
                  INT        0.0000014971     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251658859
                  INT       -0.0251658859     RAT   1.0000000000
 IT   7  spin     DNS        0.0000552194
                  INT        0.0000552194     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000027004
                  INT       -0.0000027004     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039390412
                  INT       -0.0039390412     RAT   1.0000000000
 IT   8  spin     DNS        0.0002077835
                  INT        0.0002077835     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000039988
                  INT       -0.0000039988     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000007201
 <SCF>:     TOTDOSEF    33.7342536171  TOTDOSEFX   33.7342536171

 <CHRDNS>:  TOTNOS       9.0000007201  DQ           0.0000007201
 <CHRDNS>:  TOTDOS      33.7342536171  TOTDOSX     33.7342536171


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000072 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.69784459


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0000  -0.0000   0.00000  0.00000    -0.07 s     -0.00
  p    1.7508   1.5391   -0.0001  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.8096   0.3404    0.0004   0.0000  -0.00006 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   4.1415   2.9884    0.0004   0.0000  -0.00006 -0.00000    -0.07 v+c   -0.07
 E_band         1.28203369 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0001  -0.0000   0.00000  0.00000    -0.04 s      0.01
  p    2.7370   0.6866   -0.0007   0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0146  -0.0001   0.00064 -0.00001    -0.00 cor    0.01
  f    0.4132   0.0671    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  18.5897   3.9108   -0.0153  -0.0001   0.00063 -0.00001    -0.04 v+c   -0.04
 E_band         2.19093472 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0000   0.00000  0.00000    -0.14 s      0.15
  p    2.5968   0.7500   -0.0006  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.6440   3.5881   -0.0151  -0.0015   0.00041  0.00002     0.01 cor    0.15
  f    0.3968   0.0639    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.8619   5.0040   -0.0157  -0.0015   0.00041  0.00002    -0.13 v+c    0.02
 E_band         2.83924572 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0001   0.00000  0.00000    -0.41 s      0.60
  p    2.5595   0.7869   -0.0004  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   19.9871   4.6037    0.0076  -0.0058  -0.00205  0.00006     0.05 cor    0.59
  f    0.3813   0.0610    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  23.1542   6.0846    0.0071  -0.0060  -0.00205  0.00006    -0.36 v+c    0.23
 E_band         3.48417565 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0000  -0.00000 -0.00000     0.06 s      0.00
  p    1.7381   1.5400    0.0001   0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0004  -0.0000   0.00005  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.2169   2.9948   -0.0004  -0.0000   0.00005  0.00000     0.06 v+c    0.06
 E_band         1.27902077 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.6450   0.6959    0.0003  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0116   0.0000  -0.00051  0.00001     0.00 cor   -0.01
  f    0.4141   0.0674   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  17.7979   3.9171    0.0119  -0.0000  -0.00051  0.00001     0.01 v+c    0.01
 E_band         2.18370747 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0001   0.0000  -0.00000 -0.00000     0.11 s     -0.14
  p    2.5155   0.7582    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   18.4383   3.5874    0.0143   0.0013  -0.00034 -0.00002    -0.01 cor   -0.14
  f    0.3975   0.0643   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  21.5843   5.0098    0.0145   0.0013  -0.00034 -0.00002     0.10 v+c   -0.04
 E_band         2.83086829 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0001   0.0001  -0.00000 -0.00000     0.46 s     -0.74
  p    2.4850   0.7937    0.0001   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   20.5775   4.6051   -0.0063   0.0071   0.00267 -0.00008    -0.06 cor   -0.74
  f    0.3819   0.0614   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.6802   6.0905   -0.0063   0.0072   0.00268 -0.00008     0.40 v+c   -0.33
 E_band         3.47789126 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0002           -0.00001
 E_band         4.89185545 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384656269822     
 <SCF>:   QEL    21.910820095787464     
 <SCF>:   QEL    23.004044542330927     
 <SCF>:   QEL    24.084588477252314     
 <SCF>:   QEL    12.994823905237405     
 <SCF>:   QEL    21.917050625083373     
 <SCF>:   QEL    23.009827237389889     
 <SCF>:   QEL    24.090487324135520     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818137

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  3.7433D-06     B =  8.6297D-06
     rms-error for type  2:  V =  1.1135D-05     B =  1.3544D-05
     rms-error for type  3:  V =  4.0843D-06     B =  6.9327D-06
     rms-error for type  4:  V =  1.1531D-05     B =  1.6070D-05
     rms-error for type  5:  V =  9.1807D-06     B =  3.2473D-06
     rms-error for type  6:  V =  7.7863D-06     B =  1.1294D-05
     rms-error for type  7:  V =  4.2404D-06     B =  2.4308D-05
     rms-error for type  8:  V =  1.4453D-05     B =  5.7017D-05
     iter.  69     average:  V =  1.4453D-05     B =  5.7017D-05

     execution time for last iteration        11.108 sec


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


 *******************************************************************************
  69 ERR 0.145E-04 0.570E-04 EF  0.69784 -0.00000 D  33.734 M   0.0002  -0.0000
     ETOT      -3090.29818137    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  =  -1.648

          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    -109.395938     2     2    core     -
          Al     1  13   2  s  1/2      -6.756923     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967753     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634823     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146259     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702017
          Ti     2  22   2  p  3/2     -31.279021     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696476
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042253     2     2    core     -
          V      3  23   2  s  1/2     -42.997831     2     4    core     -
          V      3  23   2  p  1/2     -36.122157
          V      3  23   2  p  3/2     -35.601866     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210982     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055888     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744146
          Cr     4  24   2  p  3/2     -40.110551     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494801     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399194     2     2    core     -
          Al     5  13   2  s  1/2      -6.759339     2     4    core     -
          Al     5  13   2  p  1/2      -4.002532
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638089     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149817     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705544
          Ti     6  22   2  p  3/2     -31.282549     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383748     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698924
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045432     2     2    core     -
          V      7  23   2  s  1/2     -43.001099     2     4    core     -
          V      7  23   2  p  1/2     -36.125414
          V      7  23   2  p  3/2     -35.605123     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213094     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057883     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746150
          Cr     8  24   2  p  3/2     -40.112553     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593871      -345273.062    -0.997
   1   1s1/2  1/2  -1   2    -109.39593805       345273.062     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692346       -23342.783    -1.000
   1   2s1/2  1/2  -1   2      -6.75692277        23342.782     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96775337        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775311        -1181.770    -0.333
   1   2p1/2 -1/2   1   6      -4.00008850        -6007.445     0.333
   1   2p3/2  1/2  -2   2      -3.96775285         1181.722     0.333
   1   2p1/2  1/2   1   2      -4.00008877         6007.494    -0.333
   1   2p3/2  3/2  -2   2      -3.96775258         3545.237     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    -355.63482243     -1761354.786    -0.992
   2   1s1/2  1/2  -1   1    -355.63482261      1761354.785     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14625954      -154129.382    -0.999
   2   2s1/2  1/2  -1   2     -38.14625766       154129.393     0.999
                                                      0.011    -0.000

   2   2p3/2 -3/2  -2  10     -31.27902157       -25846.224    -0.998
   2   2p3/2 -1/2  -2   3     -31.27902110        -8615.432    -0.333
   2   2p1/2 -1/2   1   5     -31.70201661       -45067.647     0.332
   2   2p3/2  1/2  -2   2     -31.27902064         8615.384     0.333
   2   2p1/2  1/2   1   2     -31.70201707        45067.692    -0.332
   2   2p3/2  3/2  -2   2     -31.27902017        25846.226     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107529       -21236.610    -1.000
   2   3s1/2  1/2  -1   3      -3.38107030        21236.605     1.000
                                                     -0.005     0.000

   2   3p3/2 -3/2  -2  14      -1.64830888        -2969.932    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830732         -990.058    -0.333
   2   3p1/2 -1/2   1   5      -1.69647562        -5193.110     0.333
   2   3p3/2  1/2  -2   2      -1.64830576          989.896     0.333
   2   3p1/2  1/2   1   2      -1.69647719         5193.274    -0.333
   2   3p3/2  3/2  -2   2      -1.64830420         2969.930     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: -0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04225278     -2023733.446    -0.991
   3   1s1/2  1/2  -1   1    -392.04225277      2023733.450     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.99784721      -180157.898    -0.998
   3   2s1/2  1/2  -1   2     -42.99781483       180158.077     0.998
                                                      0.179    -0.000

   3   2p3/2 -3/2  -2   9     -35.60187876       -30276.037    -0.998
   3   2p3/2 -1/2  -2   3     -35.60187029       -10092.430    -0.333
   3   2p1/2 -1/2   1   5     -36.12215309       -53012.995     0.332
   3   2p3/2  1/2  -2   3     -35.60186181        10091.604     0.333
   3   2p1/2  1/2   1   2     -36.12216139        53013.790    -0.332
   3   2p3/2  3/2  -2   2     -35.60185334        30276.067     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94305955       -25399.070    -1.000
   3   3s1/2  1/2  -1   3      -3.94297575        25399.012     1.000
                                                     -0.058     0.000

   3   3p3/2 -3/2  -2  14      -2.02493450        -3601.925    -1.000
   3   3p3/2 -1/2  -2   3      -2.02490720        -1201.989    -0.332
   3   3p1/2 -1/2   1   5      -2.08636526        -6325.335     0.332
   3   3p3/2  1/2  -2   3      -2.02487992         1199.295     0.334
   3   3p1/2  1/2   1   3      -2.08639262         6328.043    -0.334
   3   3p3/2  3/2  -2   3      -2.02485266         3601.911     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.124
                                      (S)             0.124
  *********************************************************


          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    -430.21098279     -2312160.702    -0.990
   4   1s1/2  1/2  -1   1    -430.21098190      2312160.726     0.990
                                                      0.023    -0.000

   4   2s1/2 -1/2  -1   7     -48.05595897      -209109.309    -0.998
   4   2s1/2  1/2  -1   3     -48.05581781       209110.094     0.998
                                                      0.785    -0.000

   4   2p3/2 -3/2  -2   9     -40.11060583       -35186.610    -0.998
   4   2p3/2 -1/2  -2   3     -40.11056895       -11730.610    -0.332
   4   2p1/2 -1/2   1   5     -40.74412822       -61881.701     0.331
   4   2p3/2  1/2  -2   3     -40.11053207        11727.175     0.333
   4   2p1/2  1/2   1   3     -40.74416429        61885.000    -0.332
   4   2p3/2  3/2  -2   2     -40.11049519        35186.743     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.49496702       -29945.481    -1.000
   4   3s1/2  1/2  -1   3      -4.49463588        29945.139     1.000
                                                     -0.342     0.000

   4   3p3/2 -3/2  -2  14      -2.38767603        -4285.904    -1.000
   4   3p3/2 -1/2  -2   4      -2.38756847        -1433.709    -0.329
   4   3p1/2 -1/2   1   5      -2.46420195        -7559.655     0.329
   4   3p3/2  1/2  -2   3      -2.38746121         1423.596     0.337
   4   3p1/2  1/2   1   3      -2.46430970         7569.846    -0.337
   4   3p3/2  3/2  -2   3      -2.38735425         4285.827     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.464
                                      (S)             0.466
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000035

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39919397      -345273.556    -0.997
   5   1s1/2  1/2  -1   1    -109.39919428       345273.557     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933870       -23344.557    -1.000
   5   2s1/2  1/2  -1   2      -6.75933899        23344.557     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019238        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019249        -1181.877    -0.333
   5   2p1/2 -1/2   1   6      -4.00253243        -6008.192     0.333
   5   2p3/2  1/2  -2   2      -3.97019260         1181.897     0.333
   5   2p1/2  1/2   1   2      -4.00253232         6008.172    -0.333
   5   2p3/2  3/2  -2   2      -3.97019271         3545.662     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    -355.63808901     -1761354.549    -0.992
   6   1s1/2  1/2  -1   1    -355.63808881      1761354.550     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981646      -154129.249    -0.999
   6   2s1/2  1/2  -1   2     -38.14981845       154129.237     0.999
                                                     -0.012     0.000

   6   2p3/2 -3/2  -2  10     -31.28254844       -25846.150    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254894        -8615.357    -0.333
   6   2p1/2 -1/2   1   5     -31.70554387       -45067.557     0.332
   6   2p3/2  1/2  -2   6     -31.28254944         8615.408     0.333
   6   2p1/2  1/2   1   2     -31.70554338        45067.508    -0.332
   6   2p3/2  3/2  -2   2     -31.28254993        25846.147     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374574       -21241.455    -1.000
   6   3s1/2  1/2  -1   3      -3.38375124        21241.460     1.000
                                                      0.005    -0.000

   6   3p3/2 -3/2  -2  14      -1.65072926        -2971.042    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073100         -990.258    -0.333
   6   3p1/2 -1/2   1   5      -1.69892530        -5195.179     0.333
   6   3p3/2  1/2  -2   2      -1.65073273          990.438     0.333
   6   3p1/2  1/2   1   2      -1.69892355         5194.997    -0.333
   6   3p3/2  3/2  -2   2      -1.65073447         2971.044     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: -0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04543194     -2023733.482    -0.991
   7   1s1/2  1/2  -1   1    -392.04543187      2023733.479     0.991
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -43.00108470      -180158.086    -0.998
   7   2s1/2  1/2  -1   2     -43.00111344       180157.927     0.998
                                                     -0.159     0.000

   7   2p3/2 -3/2  -2   9     -35.60511183       -30276.047    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511934       -10091.645    -0.333
   7   2p1/2 -1/2   1   5     -36.12541754       -53013.710     0.332
   7   2p3/2  1/2  -2   3     -35.60512686        10092.377     0.333
   7   2p1/2  1/2   1   2     -36.12541019        53013.005    -0.332
   7   2p3/2  3/2  -2   2     -35.60513437        30276.020     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94565801       -25402.723    -1.000
   7   3s1/2  1/2  -1   3      -3.94573234        25402.775     1.000
                                                      0.053    -0.000

   7   3p3/2 -3/2  -2  14      -2.02735902        -3602.810    -1.000
   7   3p3/2 -1/2  -2   3      -2.02738318        -1199.747    -0.334
   7   3p1/2 -1/2   1   5      -2.08891121        -6329.419     0.334
   7   3p3/2  1/2  -2   3      -2.02740737         1202.135     0.332
   7   3p1/2  1/2   1   3      -2.08888694         6327.017    -0.332
   7   3p3/2  3/2  -2   3      -2.02743157         3602.823     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.109
                                      (S)            -0.110
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000018

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21309374     -2312161.095    -0.990
   8   1s1/2  1/2  -1   1    -430.21309462      2312161.065     0.990
                                                     -0.029     0.000

   8   2s1/2 -1/2  -1   7     -48.05779201      -209110.380    -0.998
   8   2s1/2  1/2  -1   3     -48.05797382       209109.367     0.998
                                                     -1.013     0.000

   8   2p3/2 -3/2  -2   9     -40.11248187       -35186.803    -0.998
   8   2p3/2 -1/2  -2   3     -40.11252934       -11726.697    -0.333
   8   2p1/2 -1/2   1   5     -40.74617290       -61885.546     0.332
   8   2p3/2  1/2  -2   3     -40.11257681        11731.117     0.332
   8   2p1/2  1/2   1   3     -40.74612649        61881.300    -0.331
   8   2p3/2  3/2  -2   2     -40.11262429        35186.632     0.998
                                                      0.003     0.000

   8   3s1/2 -1/2  -1  11      -4.49633759       -29947.088    -1.000
   8   3s1/2  1/2  -1   3      -4.49676451        29947.528     1.000
                                                      0.439    -0.000

   8   3p3/2 -3/2  -2  14      -2.38895738        -4286.344    -1.000
   8   3p3/2 -1/2  -2   3      -2.38909519        -1422.329    -0.338
   8   3p1/2 -1/2   1   5      -2.46598668        -7572.192     0.338
   8   3p3/2  1/2  -2   3      -2.38923350         1435.370     0.328
   8   3p1/2  1/2   1   3      -2.46584774         7559.053    -0.328
   8   3p3/2  3/2  -2   3      -2.38937231         4286.443     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.600
                                      (S)            -0.603
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000044


 *******************************************************************************
                                <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       -0.0318342782
                  INT       -0.0318342782     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000013982
                  INT       -0.0000013982     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000482
                  INT        0.0000000482     RAT   0.9999999999
 IT   2  charge   DNS       -0.0392962853
                  INT       -0.0392962853     RAT   1.0000000000
 IT   2  spin     DNS        0.0000067338
                  INT        0.0000067338     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000019343
                  INT       -0.0000019343     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932522
                  INT       -0.0197932522     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000623775
                  INT       -0.0000623775     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000019736
                  INT        0.0000019736     RAT   1.0000000000
 IT   4  charge   DNS        0.0014221008
                  INT        0.0014221008     RAT   1.0000000000
 IT   4  spin     DNS       -0.0001500968
                  INT       -0.0001500968     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000017237
                  INT        0.0000017237     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007412
                  INT       -0.0320007412     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000004985
                  INT       -0.0000004985     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000207
                  INT       -0.0000000207     RAT   1.0000000030
 IT   6  charge   DNS       -0.0420107478
                  INT       -0.0420107478     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000114558
                  INT       -0.0000114558     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000011493
                  INT        0.0000011493     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251658788
                  INT       -0.0251658788     RAT   1.0000000000
 IT   7  spin     DNS        0.0000433609
                  INT        0.0000433609     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000021867
                  INT       -0.0000021867     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039390251
                  INT       -0.0039390251     RAT   1.0000000000
 IT   8  spin     DNS        0.0001674425
                  INT        0.0001674425     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000032439
                  INT       -0.0000032439     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000033643
 <SCF>:     TOTDOSEF    33.7342391426  TOTDOSEFX   33.7342391426

 <CHRDNS>:  TOTNOS       9.0000033643  DQ           0.0000033643
 <CHRDNS>:  TOTDOS      33.7342391426  TOTDOSX     33.7342391426


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000336 els.
 E_F CORRECTION     -0.00000010
 NEW FERMI ENERGY    0.69784449


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0000  -0.0000   0.00000  0.00000    -0.06 s     -0.00
  p    1.7508   1.5391   -0.0001  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.8096   0.3404    0.0003   0.0000  -0.00005 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum   4.1415   2.9884    0.0003   0.0000  -0.00005 -0.00000    -0.06 v+c   -0.06
 E_band         1.28203343 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0001  -0.0000   0.00000  0.00000    -0.03 s      0.00
  p    2.7370   0.6866   -0.0006   0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0118  -0.0001   0.00052 -0.00001    -0.00 cor    0.00
  f    0.4132   0.0671    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  18.5897   3.9108   -0.0124  -0.0000   0.00052 -0.00001    -0.04 v+c   -0.03
 E_band         2.19093442 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0001  -0.0000   0.00000  0.00000    -0.12 s      0.12
  p    2.5968   0.7500   -0.0005  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.6439   3.5881   -0.0122  -0.0012   0.00033  0.00002     0.01 cor    0.12
  f    0.3968   0.0639    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  21.8619   5.0040   -0.0127  -0.0012   0.00033  0.00002    -0.11 v+c    0.01
 E_band         2.83924525 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0001  -0.0001   0.00000  0.00000    -0.32 s      0.47
  p    2.5595   0.7869   -0.0004  -0.0001   0.00001 -0.00000     0.00 ns    -0.00
  d   19.9871   4.6037    0.0057  -0.0046  -0.00159  0.00005     0.04 cor    0.46
  f    0.3813   0.0610    0.0001   0.0000  -0.00001  0.00000   -0.00
 sum  23.1542   6.0846    0.0053  -0.0047  -0.00159  0.00005    -0.29 v+c    0.18
 E_band         3.48417549 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0001   0.0000  -0.00000 -0.00000     0.04 s      0.00
  p    1.7381   1.5400    0.0000   0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    1.8834   0.3470   -0.0003  -0.0000   0.00004  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum   4.2169   2.9948   -0.0003  -0.0000   0.00004  0.00000     0.05 v+c    0.05
 E_band         1.27902055 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    2.6450   0.6959    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0092   0.0000  -0.00041  0.00001     0.00 cor   -0.01
  f    0.4141   0.0674   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  17.7979   3.9171    0.0094  -0.0000  -0.00040  0.00001     0.01 v+c    0.00
 E_band         2.18370717 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0001   0.0000  -0.00000 -0.00000     0.08 s     -0.11
  p    2.5155   0.7582    0.0002  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   18.4383   3.5874    0.0114   0.0010  -0.00027 -0.00002    -0.01 cor   -0.11
  f    0.3975   0.0643   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  21.5843   5.0098    0.0116   0.0010  -0.00026 -0.00002     0.08 v+c   -0.03
 E_band         2.83086786 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0001   0.0001  -0.00000 -0.00000     0.38 s     -0.60
  p    2.4850   0.7937    0.0000   0.0001  -0.00001 -0.00000    -0.00 ns     0.00
  d   20.5775   4.6051   -0.0053   0.0057   0.00219 -0.00006    -0.05 cor   -0.60
  f    0.3819   0.0614   -0.0001  -0.0000   0.00001 -0.00000    0.00
 sum  23.6802   6.0905   -0.0053   0.0059   0.00219 -0.00006     0.33 v+c   -0.27
 E_band         3.47789113 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7342   9.0000             0.0002           -0.00000
 E_band         4.89185488 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384585958080     
 <SCF>:   QEL    21.910820154855845     
 <SCF>:   QEL    23.004044375873548     
 <SCF>:   QEL    24.084588588555118     
 <SCF>:   QEL    12.994823998643595     
 <SCF>:   QEL    21.917050666649956     
 <SCF>:   QEL    23.009827161442239     
 <SCF>:   QEL    24.090487346587032     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918   0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818138

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  6.5276D-06     B =  7.9927D-06
     rms-error for type  2:  V =  8.3318D-06     B =  1.5888D-05
     rms-error for type  3:  V =  5.1670D-06     B =  7.1353D-06
     rms-error for type  4:  V =  1.1714D-05     B =  1.0600D-05
     rms-error for type  5:  V =  9.7274D-06     B =  3.3987D-06
     rms-error for type  6:  V =  5.9445D-06     B =  1.4195D-05
     rms-error for type  7:  V =  4.6211D-06     B =  2.2028D-05
     rms-error for type  8:  V =  1.2754D-05     B =  4.8136D-05
     iter.  70     average:  V =  1.2754D-05     B =  4.8136D-05

     execution time for last iteration        11.122 sec


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


 *******************************************************************************
  70 ERR 0.128E-04 0.481E-04 EF  0.69784 -0.00000 D  33.734 M   0.0002  -0.0000
     ETOT      -3090.29818138    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  =  -1.648

          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    -109.395938     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634807     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146253     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702010
          Ti     2  22   2  p  3/2     -31.279014     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696476
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042238     2     2    core     -
          V      3  23   2  s  1/2     -42.997825     2     4    core     -
          V      3  23   2  p  1/2     -36.122151
          V      3  23   2  p  3/2     -35.601859     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210952     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055877     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744132
          Cr     4  24   2  p  3/2     -40.110537     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399194     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638074     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149812     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705537
          Ti     6  22   2  p  3/2     -31.282543     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045417     2     2    core     -
          V      7  23   2  s  1/2     -43.001094     2     4    core     -
          V      7  23   2  p  1/2     -36.125407
          V      7  23   2  p  3/2     -35.605116     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027396     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213064     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057871     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746136
          Cr     8  24   2  p  3/2     -40.112539     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593795      -345273.060    -0.997
   1   1s1/2  1/2  -1   2    -109.39593751       345273.061     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692412       -23342.781    -1.000
   1   2s1/2  1/2  -1   2      -6.75692366        23342.781     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96775396        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775377        -1181.762    -0.333
   1   2p1/2 -1/2   1   6      -4.00008925        -6007.452     0.333
   1   2p3/2  1/2  -2   2      -3.96775359         1181.729     0.333
   1   2p1/2  1/2   1   2      -4.00008943         6007.486    -0.333
   1   2p3/2  3/2  -2   2      -3.96775341         3545.237     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    -355.63480735     -1761354.774    -0.992
   2   1s1/2  1/2  -1   1    -355.63480745      1761354.773     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14625325      -154129.368    -0.999
   2   2s1/2  1/2  -1   2     -38.14625266       154129.372     0.999
                                                      0.004    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901437       -25846.220    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901423        -8615.414    -0.333
   2   2p1/2 -1/2   1   5     -31.70200999       -45067.656     0.332
   2   2p3/2  1/2  -2   2     -31.27901410         8615.400     0.333
   2   2p1/2  1/2   1   2     -31.70201013        45067.669    -0.332
   2   2p3/2  3/2  -2   1     -31.27901396        25846.221     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107358       -21236.604    -1.000
   2   3s1/2  1/2  -1   2      -3.38107215        21236.602     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.64830728        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830686         -989.998    -0.333
   2   3p1/2 -1/2   1   5      -1.69647629        -5193.168     0.333
   2   3p3/2  1/2  -2   2      -1.64830644          989.955     0.333
   2   3p1/2  1/2   1   2      -1.69647671         5193.212    -0.333
   2   3p3/2  3/2  -2   2      -1.64830602         2969.930     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: -0.00000002

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04223798     -2023733.435    -0.991
   3   1s1/2  1/2  -1   1    -392.04223799      2023733.436     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.99783452      -180157.919    -0.998
   3   2s1/2  1/2  -1   2     -42.99781647       180158.019     0.998
                                                      0.100    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186653       -30276.039    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186181       -10092.246    -0.333
   3   2p1/2 -1/2   1   5     -36.12214825       -53013.164     0.332
   3   2p3/2  1/2  -2   2     -35.60185709        10091.786     0.333
   3   2p1/2  1/2   1   2     -36.12215287        53013.607    -0.332
   3   2p3/2  3/2  -2   2     -35.60185237        30276.056     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94304126       -25399.053    -1.000
   3   3s1/2  1/2  -1   3      -3.94299455        25399.021     1.000
                                                     -0.032     0.000

   3   3p3/2 -3/2  -2  14      -2.02491665        -3601.921    -1.000
   3   3p3/2 -1/2  -2   3      -2.02490144        -1201.391    -0.333
   3   3p1/2 -1/2   1   5      -2.08637154        -6325.934     0.332
   3   3p3/2  1/2  -2   3      -2.02488623         1199.889     0.334
   3   3p1/2  1/2   1   3      -2.08638679         6327.444    -0.334
   3   3p3/2  3/2  -2   3      -2.02487103         3601.913     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000012

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21095241     -2312160.683    -0.990
   4   1s1/2  1/2  -1   1    -430.21095206      2312160.692     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.05590404      -209109.511    -0.998
   4   2s1/2  1/2  -1   2     -48.05584920       209109.815     0.998
                                                      0.304    -0.000

   4   2p3/2 -3/2  -2   9     -40.11055807       -35186.642    -0.998
   4   2p3/2 -1/2  -2   4     -40.11054374       -11729.556    -0.333
   4   2p1/2 -1/2   1   5     -40.74412514       -61882.694     0.332
   4   2p3/2  1/2  -2   3     -40.11052941        11728.222     0.333
   4   2p1/2  1/2   1   3     -40.74413915        61883.976    -0.332
   4   2p3/2  3/2  -2   2     -40.11051509        35186.693     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49486600       -29945.363    -1.000
   4   3s1/2  1/2  -1   3      -4.49473705        29945.235     1.000
                                                     -0.129     0.000

   4   3p3/2 -3/2  -2  14      -2.38757794        -4285.878    -1.000
   4   3p3/2 -1/2  -2   4      -2.38753608        -1430.597    -0.332
   4   3p1/2 -1/2   1   5      -2.46423461        -7562.788     0.332
   4   3p3/2  1/2  -2   3      -2.38749427         1426.655     0.335
   4   3p1/2  1/2   1   3      -2.46427661         7566.759    -0.334
   4   3p3/2  3/2  -2   3      -2.38745250         4285.849     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.184
                                      (S)             0.185
  *********************************************************


          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    -109.39919407      -345273.555    -0.997
   5   1s1/2  1/2  -1   1    -109.39919408       345273.555     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933979       -23344.556    -1.000
   5   2s1/2  1/2  -1   1      -6.75933977        23344.556     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019345        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019344        -1181.888    -0.333
   5   2p1/2 -1/2   1   6      -4.00253326        -6008.181     0.333
   5   2p3/2  1/2  -2   6      -3.97019343         1181.886     0.333
   5   2p1/2  1/2   1   2      -4.00253327         6008.183    -0.333
   5   2p3/2  3/2  -2   1      -3.97019342         3545.662     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    -355.63807405     -1761354.537    -0.992
   6   1s1/2  1/2  -1   1    -355.63807397      1761354.537     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981156      -154129.229    -0.999
   6   2s1/2  1/2  -1   2     -38.14981266       154129.223     0.999
                                                     -0.007     0.000

   6   2p3/2 -3/2  -2  10     -31.28254236       -25846.145    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254264        -8615.367    -0.333
   6   2p1/2 -1/2   1   5     -31.70553728       -45067.539     0.332
   6   2p3/2  1/2  -2   2     -31.28254292         8615.396     0.333
   6   2p1/2  1/2   1   2     -31.70553701        45067.512    -0.332
   6   2p3/2  3/2  -2   1     -31.28254320        25846.144     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374705       -21241.452    -1.000
   6   3s1/2  1/2  -1   2      -3.38375016        21241.454     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.65073051        -2971.042    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073151         -990.296    -0.333
   6   3p1/2 -1/2   1   5      -1.69892505        -5195.139     0.333
   6   3p3/2  1/2  -2   2      -1.65073251          990.399     0.333
   6   3p1/2  1/2   1   2      -1.69892405         5195.035    -0.333
   6   3p3/2  3/2  -2   2      -1.65073351         2971.043     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: -0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04541680     -2023733.469    -0.991
   7   1s1/2  1/2  -1   1    -392.04541677      2023733.467     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00108719      -180158.022    -0.998
   7   2s1/2  1/2  -1   2     -43.00109983       180157.952     0.998
                                                     -0.070     0.000

   7   2p3/2 -3/2  -2   9     -35.60511147       -30276.035    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511478       -10091.848    -0.333
   7   2p1/2 -1/2   1   5     -36.12540873       -53013.505     0.332
   7   2p3/2  1/2  -2   7     -35.60511808        10092.171     0.333
   7   2p1/2  1/2   1   2     -36.12540549        53013.195    -0.332
   7   2p3/2  3/2  -2   2     -35.60512139        30276.023     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94567908       -25402.733    -1.000
   7   3s1/2  1/2  -1   3      -3.94571176        25402.756     1.000
                                                      0.023    -0.000

   7   3p3/2 -3/2  -2  14      -2.02737960        -3602.813    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739023        -1200.414    -0.334
   7   3p1/2 -1/2   1   5      -2.08890463        -6328.746     0.334
   7   3p3/2  1/2  -2   3      -2.02740086         1201.464     0.333
   7   3p1/2  1/2   1   3      -2.08889396         6327.690    -0.333
   7   3p3/2  3/2  -2   3      -2.02741149         3602.819     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.048
                                      (S)            -0.048
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000008

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21306363     -2312161.061    -0.990
   8   1s1/2  1/2  -1   1    -430.21306408      2312161.046     0.990
                                                     -0.015     0.000

   8   2s1/2 -1/2  -1   7     -48.05782532      -209110.090    -0.998
   8   2s1/2  1/2  -1   3     -48.05791730       209109.578     0.998
                                                     -0.513     0.000

   8   2p3/2 -3/2  -2   9     -40.11250325       -35186.752    -0.998
   8   2p3/2 -1/2  -2   3     -40.11252726       -11727.785    -0.333
   8   2p1/2 -1/2   1   5     -40.74614745       -61884.482     0.332
   8   2p3/2  1/2  -2   3     -40.11255128        11730.021     0.333
   8   2p1/2  1/2   1   3     -40.74612396        61882.334    -0.331
   8   2p3/2  3/2  -2   2     -40.11257530        35186.666     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49644336       -29947.185    -1.000
   8   3s1/2  1/2  -1   3      -4.49665900        29947.411     1.000
                                                      0.226    -0.000

   8   3p3/2 -3/2  -2  14      -2.38906024        -4286.366    -1.000
   8   3p3/2 -1/2  -2   3      -2.38912993        -1425.519    -0.336
   8   3p1/2 -1/2   1   5      -2.46595199        -7568.975     0.335
   8   3p3/2  1/2  -2   3      -2.38919975         1432.102     0.331
   8   3p1/2  1/2   1   3      -2.46588185         7562.341    -0.331
   8   3p3/2  3/2  -2   3      -2.38926970         4286.417     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.300
                                      (S)            -0.301
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000022


 *******************************************************************************
                                <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       -0.0318342950
                  INT       -0.0318342950     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000008888
                  INT       -0.0000008888     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000247
                  INT        0.0000000247     RAT   1.0000000019
 IT   2  charge   DNS       -0.0392960590
                  INT       -0.0392960590     RAT   1.0000000000
 IT   2  spin     DNS        0.0000028635
                  INT        0.0000028635     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000010488
                  INT       -0.0000010488     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197931715
                  INT       -0.0197931715     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000322471
                  INT       -0.0000322471     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000009229
                  INT        0.0000009229     RAT   1.0000000000
 IT   4  charge   DNS        0.0014221324
                  INT        0.0014221324     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000665268
                  INT       -0.0000665268     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000007560
                  INT        0.0000007560     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007528
                  INT       -0.0320007528     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000004299
                  INT       -0.0000004299     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000120
                  INT       -0.0000000120     RAT   0.9999999977
 IT   6  charge   DNS       -0.0420105954
                  INT       -0.0420105954     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000062061
                  INT       -0.0000062061     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000004088
                  INT        0.0000004088     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251658336
                  INT       -0.0251658336     RAT   1.0000000000
 IT   7  spin     DNS        0.0000174177
                  INT        0.0000174177     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000010482
                  INT       -0.0000010482     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039390106
                  INT       -0.0039390106     RAT   1.0000000000
 IT   8  spin     DNS        0.0000789529
                  INT        0.0000789529     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000015849
                  INT       -0.0000015849     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000126532
 <SCF>:     TOTDOSEF    33.7341800125  TOTDOSEFX   33.7341800125

 <CHRDNS>:  TOTNOS       9.0000126532  DQ           0.0000126532
 <CHRDNS>:  TOTDOS      33.7341800125  TOTDOSX     33.7341800125


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001265 els.
 E_F CORRECTION     -0.00000038
 NEW FERMI ENERGY    0.69784411


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.00
  p    1.7508   1.5391   -0.0001  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.8096   0.3404    0.0001   0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.3863   0.0605    0.0000   0.0000  -0.00001  0.00000   -0.00
 sum   4.1415   2.9884    0.0001   0.0000  -0.00003 -0.00000    -0.03 v+c   -0.03
 E_band         1.28203244 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.00
  p    2.7370   0.6866   -0.0004   0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d   15.2115   2.5969   -0.0057  -0.0000   0.00025 -0.00001    -0.00 cor    0.00
  f    0.4132   0.0671    0.0000   0.0000  -0.00001  0.00000   -0.00
 sum  18.5897   3.9108   -0.0061  -0.0000   0.00025 -0.00001    -0.02 v+c   -0.02
 E_band         2.19093333 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.07
  p    2.5968   0.7500   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.6439   3.5881   -0.0058  -0.0007   0.00016  0.00001     0.01 cor    0.07
  f    0.3968   0.0639    0.0000   0.0000  -0.00001  0.00000   -0.00
 sum  21.8618   5.0040   -0.0061  -0.0007   0.00016  0.00001    -0.06 v+c    0.01
 E_band         2.83924350 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.14 s      0.18
  p    2.5595   0.7869   -0.0003  -0.0000   0.00001 -0.00000     0.00 ns    -0.00
  d   19.9871   4.6037    0.0017  -0.0019  -0.00060  0.00002     0.01 cor    0.18
  f    0.3813   0.0610    0.0000   0.0000  -0.00001  0.00000   -0.00
 sum  23.1542   6.0846    0.0014  -0.0019  -0.00060  0.00002    -0.12 v+c    0.06
 E_band         3.48417412 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000   0.0000  -0.00000 -0.00000     0.02 s      0.00
  p    1.7381   1.5400   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0002  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0002  -0.0000   0.00001  0.00000     0.02 v+c    0.02
 E_band         1.27901961 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000  -0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.6450   0.6959    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   14.5033   2.5954    0.0040   0.0000  -0.00017  0.00000     0.00 cor   -0.00
  f    0.4141   0.0674   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0040  -0.0000  -0.00017  0.00000     0.00 v+c   -0.00
 E_band         2.18370598 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    2.5155   0.7582   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.4383   3.5874    0.0051   0.0004  -0.00010 -0.00001    -0.00 cor   -0.05
  f    0.3975   0.0643   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0051   0.0004  -0.00010 -0.00001     0.03 v+c   -0.02
 E_band         2.83086634 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.18 s     -0.30
  p    2.4850   0.7937   -0.0001   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.5775   4.6051   -0.0029   0.0028   0.00112 -0.00003    -0.02 cor   -0.30
  f    0.3819   0.0614   -0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  23.6802   6.0905   -0.0030   0.0029   0.00112 -0.00003     0.16 v+c   -0.14
 E_band         3.47788981 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7342   9.0000             0.0002           -0.00000
 E_band         4.89185234 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384554961643     
 <SCF>:   QEL    21.910820434376728     
 <SCF>:   QEL    23.004043946586364     
 <SCF>:   QEL    24.084588672262694     
 <SCF>:   QEL    12.994824192593457     
 <SCF>:   QEL    21.917050759756993     
 <SCF>:   QEL    23.009827201489450     
 <SCF>:   QEL    24.090487142703772     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404   0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459   0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818140

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.1326D-05     B =  4.9643D-06
     rms-error for type  2:  V =  4.9082D-06     B =  1.7870D-05
     rms-error for type  3:  V =  7.4549D-06     B =  6.9228D-06
     rms-error for type  4:  V =  9.2005D-06     B =  2.5401D-06
     rms-error for type  5:  V =  1.2105D-05     B =  2.7839D-06
     rms-error for type  6:  V =  4.4787D-06     B =  1.6301D-05
     rms-error for type  7:  V =  3.5830D-06     B =  1.5312D-05
     rms-error for type  8:  V =  5.0972D-06     B =  2.4108D-05
     iter.  71     average:  V =  1.2105D-05     B =  2.4108D-05

     execution time for last iteration        11.115 sec


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


 *******************************************************************************
  71 ERR 0.121E-04 0.241E-04 EF  0.69784 -0.00000 D  33.734 M   0.0002  -0.0000
     ETOT      -3090.29818140    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  =  -1.648

          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    -109.395937     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000090
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634803     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146251     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702008
          Ti     2  22   2  p  3/2     -31.279012     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042233     2     2    core     -
          V      3  23   2  s  1/2     -42.997823     2     4    core     -
          V      3  23   2  p  1/2     -36.122148
          V      3  23   2  p  3/2     -35.601857     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210942     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055872     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744127
          Cr     4  24   2  p  3/2     -40.110531     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494801     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464255
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399193     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970194     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638069     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149810     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705535
          Ti     6  22   2  p  3/2     -31.282541     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045411     2     2    core     -
          V      7  23   2  s  1/2     -43.001091     2     4    core     -
          V      7  23   2  p  1/2     -36.125404
          V      7  23   2  p  3/2     -35.605114     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027396     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213053     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057866     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746130
          Cr     8  24   2  p  3/2     -40.112534     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593692      -345273.059    -0.997
   1   1s1/2  1/2  -1   2    -109.39593652       345273.059     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692437       -23342.781    -1.000
   1   2s1/2  1/2  -1   2      -6.75692395        23342.781     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96775416        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775399        -1181.761    -0.333
   1   2p1/2 -1/2   1   6      -4.00008948        -6007.454     0.333
   1   2p3/2  1/2  -2   2      -3.96775383         1181.730     0.333
   1   2p1/2  1/2   1   2      -4.00008965         6007.484    -0.333
   1   2p3/2  3/2  -2   2      -3.96775366         3545.237     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    -355.63480268     -1761354.770    -0.992
   2   1s1/2  1/2  -1   1    -355.63480276      1761354.770     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14625130      -154129.363    -0.999
   2   2s1/2  1/2  -1   2     -38.14625078       154129.366     0.999
                                                      0.003    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901212       -25846.219    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901199        -8615.413    -0.333
   2   2p1/2 -1/2   1   6     -31.70200774       -45067.654     0.332
   2   2p3/2  1/2  -2   2     -31.27901187         8615.400     0.333
   2   2p1/2  1/2   1   2     -31.70200786        45067.666    -0.332
   2   2p3/2  3/2  -2   1     -31.27901174        25846.220     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107350       -21236.602    -1.000
   2   3s1/2  1/2  -1   2      -3.38107222        21236.600     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.64830723        -2969.930    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830685         -989.996    -0.333
   2   3p1/2 -1/2   1   5      -1.69647631        -5193.170     0.333
   2   3p3/2  1/2  -2   2      -1.64830647          989.957     0.333
   2   3p1/2  1/2   1   2      -1.69647670         5193.210    -0.333
   2   3p3/2  3/2  -2   2      -1.64830609         2969.930     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: -0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04223272     -2023733.431    -0.991
   3   1s1/2  1/2  -1   1    -392.04223273      2023733.433     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.99783067      -180157.920    -0.998
   3   2s1/2  1/2  -1   2     -42.99781540       180158.005     0.998
                                                      0.084    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186264       -30276.039    -0.998
   3   2p3/2 -1/2  -2   3     -35.60185865       -10092.210    -0.333
   3   2p1/2 -1/2   1   5     -36.12214578       -53013.195     0.332
   3   2p3/2  1/2  -2   2     -35.60185466        10091.821     0.333
   3   2p1/2  1/2   1   2     -36.12214969        53013.570    -0.332
   3   2p3/2  3/2  -2   2     -35.60185066        30276.054     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94303762       -25399.048    -1.000
   3   3s1/2  1/2  -1   3      -3.94299809        25399.021     1.000
                                                     -0.027     0.000

   3   3p3/2 -3/2  -2  14      -2.02491311        -3601.920    -1.000
   3   3p3/2 -1/2  -2   3      -2.02490024        -1201.275    -0.333
   3   3p1/2 -1/2   1   5      -2.08637267        -6326.050     0.332
   3   3p3/2  1/2  -2   3      -2.02488737         1200.004     0.334
   3   3p1/2  1/2   1   3      -2.08638558         6327.327    -0.334
   3   3p3/2  3/2  -2   3      -2.02487451         3601.914     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.058
                                      (S)             0.059
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000010

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21094192     -2312160.677    -0.990
   4   1s1/2  1/2  -1   1    -430.21094167      2312160.684     0.990
                                                      0.006    -0.000

   4   2s1/2 -1/2  -1   7     -48.05589173      -209109.539    -0.998
   4   2s1/2  1/2  -1   2     -48.05585175       209109.761     0.998
                                                      0.222    -0.000

   4   2p3/2 -3/2  -2   9     -40.11054668       -35186.646    -0.998
   4   2p3/2 -1/2  -2   3     -40.11053623       -11729.375    -0.333
   4   2p1/2 -1/2   1   5     -40.74412140       -61882.863     0.332
   4   2p3/2  1/2  -2   2     -40.11052578        11728.402     0.333
   4   2p1/2  1/2   1   2     -40.74413162        61883.798    -0.332
   4   2p3/2  3/2  -2   2     -40.11051533        35186.684     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49484855       -29945.340    -1.000
   4   3s1/2  1/2  -1   3      -4.49475430        29945.249     1.000
                                                     -0.091     0.000

   4   3p3/2 -3/2  -2  14      -2.38756102        -4285.873    -1.000
   4   3p3/2 -1/2  -2   3      -2.38753042        -1430.065    -0.332
   4   3p1/2 -1/2   1   5      -2.46424014        -7563.322     0.332
   4   3p3/2  1/2  -2   3      -2.38749983         1427.182     0.334
   4   3p1/2  1/2   1   3      -2.46427086         7566.226    -0.334
   4   3p3/2  3/2  -2   3      -2.38746927         4285.852     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:  0.00000010

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39919313      -345273.553    -0.997
   5   1s1/2  1/2  -1   1    -109.39919309       345273.553     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75934004       -23344.556    -1.000
   5   2s1/2  1/2  -1   1      -6.75933998        23344.556     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019368        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019365        -1181.890    -0.333
   5   2p1/2 -1/2   1   6      -4.00253344        -6008.178     0.333
   5   2p3/2  1/2  -2   6      -3.97019362         1181.884     0.333
   5   2p1/2  1/2   1   2      -4.00253347         6008.184    -0.333
   5   2p3/2  3/2  -2   1      -3.97019359         3545.662     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    -355.63806924     -1761354.533    -0.992
   6   1s1/2  1/2  -1   1    -355.63806918      1761354.533     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14980985      -154129.222    -0.999
   6   2s1/2  1/2  -1   2     -38.14981056       154129.218     0.999
                                                     -0.004     0.000

   6   2p3/2 -3/2  -2  10     -31.28254027       -25846.143    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254045        -8615.372    -0.333
   6   2p1/2 -1/2   1   5     -31.70553497       -45067.532     0.332
   6   2p3/2  1/2  -2   2     -31.28254063         8615.390     0.333
   6   2p1/2  1/2   1   2     -31.70553480        45067.515    -0.332
   6   2p3/2  3/2  -2   1     -31.28254081        25846.143     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374760       -21241.451    -1.000
   6   3s1/2  1/2  -1   2      -3.38374961        21241.452     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65073105        -2971.042    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073169         -990.314    -0.333
   6   3p1/2 -1/2   1   5      -1.69892488        -5195.120     0.333
   6   3p3/2  1/2  -2   2      -1.65073234          990.381     0.333
   6   3p1/2  1/2   1   2      -1.69892423         5195.053    -0.333
   6   3p3/2  3/2  -2   2      -1.65073298         2971.042     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: -0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04541139     -2023733.464    -0.991
   7   1s1/2  1/2  -1   1    -392.04541136      2023733.463     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00108611      -180158.008    -0.998
   7   2s1/2  1/2  -1   2     -43.00109596       180157.954     0.998
                                                     -0.055     0.000

   7   2p3/2 -3/2  -2   9     -35.60510974       -30276.032    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511232       -10091.884    -0.333
   7   2p1/2 -1/2   1   5     -36.12540552       -53013.468     0.332
   7   2p3/2  1/2  -2   7     -35.60511489        10092.135     0.333
   7   2p1/2  1/2   1   2     -36.12540300        53013.227    -0.332
   7   2p3/2  3/2  -2   2     -35.60511746        30276.023     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94568264       -25402.733    -1.000
   7   3s1/2  1/2  -1   3      -3.94570808        25402.751     1.000
                                                      0.018    -0.000

   7   3p3/2 -3/2  -2  14      -2.02738310        -3602.813    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739137        -1200.530    -0.334
   7   3p1/2 -1/2   1   5      -2.08890340        -6328.628     0.333
   7   3p3/2  1/2  -2   3      -2.02739965         1201.347     0.333
   7   3p1/2  1/2   1   3      -2.08889510         6327.807    -0.333
   7   3p3/2  3/2  -2   3      -2.02740792         3602.818     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.037
                                      (S)            -0.038
  *********************************************************


          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    -430.21305305     -2312161.052    -0.990
   8   1s1/2  1/2  -1   1    -430.21305343      2312161.039     0.990
                                                     -0.013     0.000

   8   2s1/2 -1/2  -1   7     -48.05782846      -209110.032    -0.998
   8   2s1/2  1/2  -1   2     -48.05790438       209109.609     0.998
                                                     -0.423     0.000

   8   2p3/2 -3/2  -2   9     -40.11250394       -35186.742    -0.998
   8   2p3/2 -1/2  -2   4     -40.11252376       -11727.979    -0.333
   8   2p1/2 -1/2   1   5     -40.74613974       -61884.289     0.332
   8   2p3/2  1/2  -2   3     -40.11254359        11729.825     0.333
   8   2p1/2  1/2   1   3     -40.74612035        61882.516    -0.332
   8   2p3/2  3/2  -2   2     -40.11256341        35186.670     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49646219       -29947.199    -1.000
   8   3s1/2  1/2  -1   3      -4.49663998        29947.388     1.000
                                                      0.189    -0.000

   8   3p3/2 -3/2  -2  14      -2.38907859        -4286.369    -1.000
   8   3p3/2 -1/2  -2   3      -2.38913604        -1426.093    -0.335
   8   3p1/2 -1/2   1   5      -2.46594570        -7568.394     0.335
   8   3p3/2  1/2  -2   3      -2.38919358         1431.518     0.331
   8   3p1/2  1/2   1   3      -2.46588789         7562.926    -0.331
   8   3p3/2  3/2  -2   3      -2.38925121         4286.412     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.246
                                      (S)            -0.247
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000018


 *******************************************************************************
                                <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       -0.0318342684
                  INT       -0.0318342684     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000007894
                  INT       -0.0000007894     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000202
                  INT        0.0000000202     RAT   1.0000000019
 IT   2  charge   DNS       -0.0392962262
                  INT       -0.0392962262     RAT   1.0000000000
 IT   2  spin     DNS        0.0000020262
                  INT        0.0000020262     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000008800
                  INT       -0.0000008800     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932700
                  INT       -0.0197932700     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000267658
                  INT       -0.0000267658     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000007323
                  INT        0.0000007323     RAT   1.0000000000
 IT   4  charge   DNS        0.0014221843
                  INT        0.0014221843     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000519084
                  INT       -0.0000519084     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000005825
                  INT        0.0000005825     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007305
                  INT       -0.0320007305     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000004132
                  INT       -0.0000004132     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000105
                  INT       -0.0000000105     RAT   0.9999999953
 IT   6  charge   DNS       -0.0420107191
                  INT       -0.0420107191     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000053791
                  INT       -0.0000053791     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002892
                  INT        0.0000002892     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251659001
                  INT       -0.0251659001     RAT   1.0000000000
 IT   7  spin     DNS        0.0000129465
                  INT        0.0000129465     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000008484
                  INT       -0.0000008484     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039389580
                  INT       -0.0039389580     RAT   1.0000000000
 IT   8  spin     DNS        0.0000633102
                  INT        0.0000633102     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000012925
                  INT       -0.0000012925     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000024834
 <SCF>:     TOTDOSEF    33.7342754872  TOTDOSEFX   33.7342754872

 <CHRDNS>:  TOTNOS       9.0000024834  DQ           0.0000024834
 <CHRDNS>:  TOTDOS      33.7342754872  TOTDOSX     33.7342754872


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000248 els.
 E_F CORRECTION     -0.00000007
 NEW FERMI ENERGY    0.69784404


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.00
  p    1.7508   1.5391   -0.0001  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.8096   0.3404    0.0001   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3863   0.0605    0.0000   0.0000  -0.00001  0.00000   -0.00
 sum   4.1415   2.9884    0.0001   0.0000  -0.00002 -0.00000    -0.03 v+c   -0.03
 E_band         1.28203224 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7370   0.6866   -0.0003   0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0046  -0.0000   0.00021 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671    0.0000   0.0000  -0.00001  0.00000   -0.00
 sum  18.5897   3.9108   -0.0049  -0.0000   0.00021 -0.00001    -0.02 v+c   -0.02
 E_band         2.19093306 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.06 s      0.06
  p    2.5968   0.7500   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.6439   3.5881   -0.0046  -0.0006   0.00013  0.00001     0.00 cor    0.06
  f    0.3968   0.0639    0.0000   0.0000  -0.00001  0.00000   -0.00
 sum  21.8619   5.0040   -0.0049  -0.0006   0.00013  0.00001    -0.05 v+c    0.00
 E_band         2.83924315 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.11 s      0.14
  p    2.5595   0.7869   -0.0002  -0.0000   0.00001 -0.00000     0.00 ns    -0.00
  d   19.9872   4.6037    0.0011  -0.0014  -0.00043  0.00001     0.01 cor    0.14
  f    0.3813   0.0610    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1542   6.0846    0.0008  -0.0014  -0.00043  0.00001    -0.09 v+c    0.04
 E_band         3.48417387 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.7381   1.5400   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0002  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27901939 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    2.6450   0.6959   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0031   0.0000  -0.00013  0.00000     0.00 cor   -0.00
  f    0.4141   0.0674   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0030  -0.0000  -0.00013  0.00000    -0.00 v+c   -0.00
 E_band         2.18370567 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.5155   0.7582   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.4383   3.5874    0.0040   0.0003  -0.00007 -0.00001    -0.00 cor   -0.04
  f    0.3975   0.0643   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0040   0.0003  -0.00007 -0.00001     0.02 v+c   -0.02
 E_band         2.83086599 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.15 s     -0.25
  p    2.4850   0.7937   -0.0001   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0024   0.0023   0.00093 -0.00003    -0.02 cor   -0.25
  f    0.3819   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0025   0.0024   0.00093 -0.00003     0.13 v+c   -0.12
 E_band         3.47788947 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0002           -0.00000
 E_band         4.89185176 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384538048173     
 <SCF>:   QEL    21.910820380388731     
 <SCF>:   QEL    23.004043958060393     
 <SCF>:   QEL    24.084588896501533     
 <SCF>:   QEL    12.994824122527023     
 <SCF>:   QEL    21.917050653777814     
 <SCF>:   QEL    23.009827221040901     
 <SCF>:   QEL    24.090487131054992     

          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  12.98838  -0.01162  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404   0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818140

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.1260D-05     B =  3.8837D-06
     rms-error for type  2:  V =  4.4348D-06     B =  1.6048D-05
     rms-error for type  3:  V =  6.6535D-06     B =  6.3476D-06
     rms-error for type  4:  V =  1.1173D-05     B =  2.7550D-06
     rms-error for type  5:  V =  1.1861D-05     B =  2.5805D-06
     rms-error for type  6:  V =  4.2379D-06     B =  1.3974D-05
     rms-error for type  7:  V =  3.8524D-06     B =  1.3498D-05
     rms-error for type  8:  V =  5.2804D-06     B =  1.8574D-05
     iter.  72     average:  V =  1.1861D-05     B =  1.8574D-05

     execution time for last iteration        11.107 sec


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


 *******************************************************************************
  72 ERR 0.119E-04 0.186E-04 EF  0.69784 -0.00000 D  33.734 M   0.0002  -0.0000
     ETOT      -3090.29818140    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  =  -1.648

          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    -109.395936     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000090
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634803     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146251     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702008
          Ti     2  22   2  p  3/2     -31.279012     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042232     2     2    core     -
          V      3  23   2  s  1/2     -42.997822     2     4    core     -
          V      3  23   2  p  1/2     -36.122147
          V      3  23   2  p  3/2     -35.601856     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210941     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055871     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744126
          Cr     4  24   2  p  3/2     -40.110530     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494801     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464255
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399192     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970194     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638069     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149810     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705535
          Ti     6  22   2  p  3/2     -31.282540     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045411     2     2    core     -
          V      7  23   2  s  1/2     -43.001090     2     4    core     -
          V      7  23   2  p  1/2     -36.125404
          V      7  23   2  p  3/2     -35.605113     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213052     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057865     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746129
          Cr     8  24   2  p  3/2     -40.112533     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593629      -345273.057    -0.997
   1   1s1/2  1/2  -1   2    -109.39593592       345273.058     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692443       -23342.781    -1.000
   1   2s1/2  1/2  -1   2      -6.75692403        23342.781     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96775421        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775405        -1181.760    -0.333
   1   2p1/2 -1/2   1   6      -4.00008954        -6007.454     0.333
   1   2p3/2  1/2  -2   2      -3.96775389         1181.731     0.333
   1   2p1/2  1/2   1   2      -4.00008970         6007.484    -0.333
   1   2p3/2  3/2  -2   2      -3.96775372         3545.237     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    -355.63480261     -1761354.771    -0.992
   2   1s1/2  1/2  -1   1    -355.63480268      1761354.770     0.992
                                                     -0.001     0.000

   2   2s1/2 -1/2  -1   8     -38.14625118      -154129.363    -0.999
   2   2s1/2  1/2  -1   2     -38.14625058       154129.366     0.999
                                                      0.004    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901199       -25846.219    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901184        -8615.414    -0.333
   2   2p1/2 -1/2   1   5     -31.70200757       -45067.653     0.332
   2   2p3/2  1/2  -2   2     -31.27901170         8615.399     0.333
   2   2p1/2  1/2   1   2     -31.70200771        45067.667    -0.332
   2   2p3/2  3/2  -2   1     -31.27901155        25846.220     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107363       -21236.602    -1.000
   2   3s1/2  1/2  -1   2      -3.38107211        21236.600     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.64830736        -2969.930    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830690         -990.001    -0.333
   2   3p1/2 -1/2   1   5      -1.69647628        -5193.165     0.333
   2   3p3/2  1/2  -2   2      -1.64830644          989.953     0.333
   2   3p1/2  1/2   1   2      -1.69647674         5193.214    -0.333
   2   3p3/2  3/2  -2   2      -1.64830597         2969.930     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    -392.04223215     -2023733.431    -0.991
   3   1s1/2  1/2  -1   1    -392.04223215      2023733.433     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782971      -180157.921    -0.998
   3   2s1/2  1/2  -1   2     -42.99781515       180158.002     0.998
                                                      0.081    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186175       -30276.039    -0.998
   3   2p3/2 -1/2  -2   3     -35.60185794       -10092.201    -0.333
   3   2p1/2 -1/2   1   5     -36.12214525       -53013.204     0.332
   3   2p3/2  1/2  -2   7     -35.60185413        10091.830     0.333
   3   2p1/2  1/2   1   2     -36.12214898        53013.561    -0.332
   3   2p3/2  3/2  -2   2     -35.60185033        30276.053     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94303662       -25399.046    -1.000
   3   3s1/2  1/2  -1   3      -3.94299892        25399.020     1.000
                                                     -0.026     0.000

   3   3p3/2 -3/2  -2  14      -2.02491216        -3601.920    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489988        -1201.246    -0.333
   3   3p1/2 -1/2   1   5      -2.08637290        -6326.079     0.333
   3   3p3/2  1/2  -2   3      -2.02488761         1200.033     0.334
   3   3p1/2  1/2   1   3      -2.08638522         6327.297    -0.334
   3   3p3/2  3/2  -2   3      -2.02487534         3601.914     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.056
                                      (S)             0.056
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000010

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21094099     -2312160.678    -0.990
   4   1s1/2  1/2  -1   1    -430.21094076      2312160.684     0.990
                                                      0.006    -0.000

   4   2s1/2 -1/2  -1   7     -48.05588947      -209109.545    -0.998
   4   2s1/2  1/2  -1   2     -48.05585211       209109.752     0.998
                                                      0.207    -0.000

   4   2p3/2 -3/2  -2   9     -40.11054467       -35186.647    -0.998
   4   2p3/2 -1/2  -2   3     -40.11053491       -11729.343    -0.333
   4   2p1/2 -1/2   1   5     -40.74412076       -61882.893     0.332
   4   2p3/2  1/2  -2   2     -40.11052515        11728.434     0.333
   4   2p1/2  1/2   1   2     -40.74413030        61883.767    -0.332
   4   2p3/2  3/2  -2   2     -40.11051539        35186.682     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.49484544       -29945.335    -1.000
   4   3s1/2  1/2  -1   3      -4.49475731        29945.251     1.000
                                                     -0.085     0.000

   4   3p3/2 -3/2  -2  14      -2.38755802        -4285.872    -1.000
   4   3p3/2 -1/2  -2   3      -2.38752939        -1429.971    -0.332
   4   3p1/2 -1/2   1   5      -2.46424110        -7563.416     0.332
   4   3p3/2  1/2  -2   3      -2.38750079         1427.275     0.334
   4   3p1/2  1/2   1   3      -2.46426982         7566.132    -0.334
   4   3p3/2  3/2  -2   3      -2.38747221         4285.853     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:  0.00000010

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39919238      -345273.552    -0.997
   5   1s1/2  1/2  -1   1    -109.39919233       345273.552     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75934002       -23344.556    -1.000
   5   2s1/2  1/2  -1   1      -6.75933996        23344.556     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019365        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019362        -1181.890    -0.333
   5   2p1/2 -1/2   1   6      -4.00253341        -6008.178     0.333
   5   2p3/2  1/2  -2   6      -3.97019359         1181.884     0.333
   5   2p1/2  1/2   1   2      -4.00253344         6008.184    -0.333
   5   2p3/2  3/2  -2   1      -3.97019355         3545.662     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    -355.63806902     -1761354.533    -0.992
   6   1s1/2  1/2  -1   1    -355.63806895      1761354.533     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14980972      -154129.221    -0.999
   6   2s1/2  1/2  -1   2     -38.14981023       154129.218     0.999
                                                     -0.003     0.000

   6   2p3/2 -3/2  -2  10     -31.28254012       -25846.143    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254025        -8615.375    -0.333
   6   2p1/2 -1/2   1   5     -31.70553471       -45067.530     0.332
   6   2p3/2  1/2  -2   2     -31.28254037         8615.387     0.333
   6   2p1/2  1/2   1   2     -31.70553459        45067.517    -0.332
   6   2p3/2  3/2  -2   1     -31.28254050        25846.143     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374789       -21241.451    -1.000
   6   3s1/2  1/2  -1   2      -3.38374930        21241.452     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65073133        -2971.042    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073178         -990.324    -0.333
   6   3p1/2 -1/2   1   5      -1.69892477        -5195.110     0.333
   6   3p3/2  1/2  -2   2      -1.65073223          990.371     0.333
   6   3p1/2  1/2   1   2      -1.69892432         5195.063    -0.333
   6   3p3/2  3/2  -2   2      -1.65073267         2971.042     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:  0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04541079     -2023733.465    -0.991
   7   1s1/2  1/2  -1   1    -392.04541076      2023733.463     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00108589      -180158.006    -0.998
   7   2s1/2  1/2  -1   2     -43.00109501       180157.955     0.998
                                                     -0.051     0.000

   7   2p3/2 -3/2  -2   9     -35.60510944       -30276.032    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511182       -10091.893    -0.333
   7   2p1/2 -1/2   1   5     -36.12540483       -53013.459     0.332
   7   2p3/2  1/2  -2   7     -35.60511420        10092.125     0.333
   7   2p1/2  1/2   1   2     -36.12540250        53013.236    -0.332
   7   2p3/2  3/2  -2   2     -35.60511658        30276.023     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94568351       -25402.733    -1.000
   7   3s1/2  1/2  -1   3      -3.94570707        25402.750     1.000
                                                      0.017    -0.000

   7   3p3/2 -3/2  -2  14      -2.02738397        -3602.813    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739163        -1200.560    -0.334
   7   3p1/2 -1/2   1   5      -2.08890304        -6328.598     0.333
   7   3p3/2  1/2  -2   3      -2.02739929         1201.317     0.333
   7   3p1/2  1/2   1   3      -2.08889535         6327.837    -0.333
   7   3p3/2  3/2  -2   3      -2.02740695         3602.817     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.035
                                      (S)            -0.035
  *********************************************************


          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    -430.21305201     -2312161.052    -0.990
   8   1s1/2  1/2  -1   1    -430.21305238      2312161.040     0.990
                                                     -0.012     0.000

   8   2s1/2 -1/2  -1   7     -48.05782936      -209110.020    -0.998
   8   2s1/2  1/2  -1   2     -48.05790146       209109.618     0.998
                                                     -0.402     0.000

   8   2p3/2 -3/2  -2   9     -40.11250438       -35186.740    -0.998
   8   2p3/2 -1/2  -2   4     -40.11252321       -11728.025    -0.333
   8   2p1/2 -1/2   1   5     -40.74613819       -61884.245     0.332
   8   2p3/2  1/2  -2   3     -40.11254203        11729.779     0.333
   8   2p1/2  1/2   1   2     -40.74611978        61882.560    -0.332
   8   2p3/2  3/2  -2   2     -40.11256086        35186.672     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49646665       -29947.202    -1.000
   8   3s1/2  1/2  -1   3      -4.49663542        29947.382     1.000
                                                      0.180    -0.000

   8   3p3/2 -3/2  -2  14      -2.38908293        -4286.370    -1.000
   8   3p3/2 -1/2  -2   3      -2.38913747        -1426.230    -0.335
   8   3p1/2 -1/2   1   5      -2.46594418        -7568.256     0.335
   8   3p3/2  1/2  -2   3      -2.38919209         1431.380     0.331
   8   3p1/2  1/2   1   3      -2.46588930         7563.066    -0.331
   8   3p3/2  3/2  -2   3      -2.38924679         4286.411     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.233
                                      (S)            -0.234
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000017


 *******************************************************************************
                                <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       -0.0318342618
                  INT       -0.0318342618     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000007535
                  INT       -0.0000007535     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000186
                  INT        0.0000000186     RAT   0.9999999973
 IT   2  charge   DNS       -0.0392962756
                  INT       -0.0392962756     RAT   1.0000000000
 IT   2  spin     DNS        0.0000017571
                  INT        0.0000017571     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000008302
                  INT       -0.0000008302     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932951
                  INT       -0.0197932951     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000254580
                  INT       -0.0000254580     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000006939
                  INT        0.0000006939     RAT   1.0000000000
 IT   4  charge   DNS        0.0014221953
                  INT        0.0014221953     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000488981
                  INT       -0.0000488981     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000005472
                  INT        0.0000005472     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007247
                  INT       -0.0320007247     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000004001
                  INT       -0.0000004001     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000104
                  INT       -0.0000000104     RAT   1.0000000005
 IT   6  charge   DNS       -0.0420107562
                  INT       -0.0420107562     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000052265
                  INT       -0.0000052265     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000002745
                  INT        0.0000002745     RAT   1.0000000000
 IT   7  charge   DNS       -0.0251659173
                  INT       -0.0251659173     RAT   1.0000000000
 IT   7  spin     DNS        0.0000120383
                  INT        0.0000120383     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000007977
                  INT       -0.0000007977     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039389448
                  INT       -0.0039389448     RAT   1.0000000000
 IT   8  spin     DNS        0.0000599297
                  INT        0.0000599297     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000012250
                  INT       -0.0000012250     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999996343
 <SCF>:     TOTDOSEF    33.7342992936  TOTDOSEFX   33.7342992936

 <CHRDNS>:  TOTNOS       8.9999996343  DQ          -0.0000003657
 <CHRDNS>:  TOTDOS      33.7342992936  TOTDOSX     33.7342992936


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

 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    0.69784405


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.00
  p    1.7508   1.5391   -0.0001  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.8096   0.3404    0.0001   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3863   0.0605    0.0000   0.0000  -0.00001  0.00000   -0.00
 sum   4.1415   2.9884    0.0001   0.0000  -0.00002 -0.00000    -0.03 v+c   -0.02
 E_band         1.28203227 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7370   0.6866   -0.0003   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0043  -0.0000   0.00020 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0047  -0.0000   0.00020 -0.00000    -0.02 v+c   -0.02
 E_band         2.19093310 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.05 s      0.06
  p    2.5968   0.7500   -0.0003  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d   18.6440   3.5881   -0.0043  -0.0005   0.00012  0.00001     0.00 cor    0.06
  f    0.3968   0.0639    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0046  -0.0005   0.00012  0.00001    -0.05 v+c    0.00
 E_band         2.83924322 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.10 s      0.13
  p    2.5595   0.7869   -0.0002  -0.0000   0.00001 -0.00000     0.00 ns    -0.00
  d   19.9872   4.6037    0.0010  -0.0013  -0.00040  0.00001     0.01 cor    0.13
  f    0.3813   0.0610    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846    0.0008  -0.0013  -0.00040  0.00001    -0.09 v+c    0.04
 E_band         3.48417390 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.7381   1.5400   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0001  -0.0000   0.00001 -0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0002  -0.0000   0.00001  0.00000     0.01 v+c    0.01
 E_band         1.27901939 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    2.6450   0.6959   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0029  -0.0000  -0.00012  0.00000     0.00 cor   -0.00
  f    0.4141   0.0674   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0029  -0.0000  -0.00012  0.00000    -0.00 v+c   -0.00
 E_band         2.18370565 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.5155   0.7582   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.4383   3.5874    0.0038   0.0003  -0.00007 -0.00001    -0.00 cor   -0.03
  f    0.3975   0.0643   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0037   0.0003  -0.00007 -0.00001     0.02 v+c   -0.02
 E_band         2.83086600 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.14 s     -0.23
  p    2.4850   0.7937   -0.0001   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0023   0.0022   0.00088 -0.00002    -0.02 cor   -0.23
  f    0.3819   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0024   0.0023   0.00088 -0.00003     0.12 v+c   -0.11
 E_band         3.47788953 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0002           -0.00000
 E_band         4.89185182 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384532802407     
 <SCF>:   QEL    21.910820352144622     
 <SCF>:   QEL    23.004044089306692     
 <SCF>:   QEL    24.084588912579807     
 <SCF>:   QEL    12.994823986947134     
 <SCF>:   QEL    21.917050552109192     
 <SCF>:   QEL    23.009827256133111     
 <SCF>:   QEL    24.090487215666560     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918   0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404   0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459   0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818140

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.0160D-05     B =  3.3248D-06
     rms-error for type  2:  V =  3.5260D-06     B =  1.3984D-05
     rms-error for type  3:  V =  4.9062D-06     B =  6.0657D-06
     rms-error for type  4:  V =  1.1024D-05     B =  3.2502D-06
     rms-error for type  5:  V =  1.1117D-05     B =  2.5079D-06
     rms-error for type  6:  V =  3.5968D-06     B =  1.1570D-05
     rms-error for type  7:  V =  4.2669D-06     B =  1.1974D-05
     rms-error for type  8:  V =  6.2947D-06     B =  1.6815D-05
     iter.  73     average:  V =  1.1117D-05     B =  1.6815D-05

     execution time for last iteration        11.112 sec


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


 *******************************************************************************
  73 ERR 0.111E-04 0.168E-04 EF  0.69784  0.00000 D  33.734 M   0.0002  -0.0000
     ETOT      -3090.29818140    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000090
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634807     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146252     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702009
          Ti     2  22   2  p  3/2     -31.279013     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696476
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042236     2     2    core     -
          V      3  23   2  s  1/2     -42.997823     2     4    core     -
          V      3  23   2  p  1/2     -36.122148
          V      3  23   2  p  3/2     -35.601857     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210949     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055873     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744128
          Cr     4  24   2  p  3/2     -40.110533     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494801     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638073     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149811     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705536
          Ti     6  22   2  p  3/2     -31.282542     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045415     2     2    core     -
          V      7  23   2  s  1/2     -43.001091     2     4    core     -
          V      7  23   2  p  1/2     -36.125405
          V      7  23   2  p  3/2     -35.605114     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213060     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057867     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746132
          Cr     8  24   2  p  3/2     -40.112535     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593527      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593496       345273.056     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692434       -23342.781    -1.000
   1   2s1/2  1/2  -1   2      -6.75692400        23342.781     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96775410        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775397        -1181.758    -0.333
   1   2p1/2 -1/2   1   6      -4.00008949        -6007.457     0.333
   1   2p3/2  1/2  -2   2      -3.96775384         1181.733     0.333
   1   2p1/2  1/2   1   2      -4.00008962         6007.481    -0.333
   1   2p3/2  3/2  -2   2      -3.96775370         3545.237     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    -355.63480667     -1761354.774    -0.992
   2   1s1/2  1/2  -1   1    -355.63480672      1761354.774     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14625233      -154129.367    -0.999
   2   2s1/2  1/2  -1   2     -38.14625170       154129.371     0.999
                                                      0.004    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901346       -25846.220    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901330        -8615.415    -0.333
   2   2p1/2 -1/2   1   5     -31.70200904       -45067.654     0.332
   2   2p3/2  1/2  -2   2     -31.27901314         8615.399     0.333
   2   2p1/2  1/2   1   2     -31.70200919        45067.670    -0.332
   2   2p3/2  3/2  -2   1     -31.27901298        25846.221     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107370       -21236.603    -1.000
   2   3s1/2  1/2  -1   2      -3.38107200        21236.601     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.64830744        -2969.930    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830691         -990.004    -0.333
   2   3p1/2 -1/2   1   5      -1.69647623        -5193.162     0.333
   2   3p3/2  1/2  -2   2      -1.64830638          989.949     0.333
   2   3p1/2  1/2   1   2      -1.69647676         5193.218    -0.333
   2   3p3/2  3/2  -2   2      -1.64830585         2969.930     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: -0.00000000

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04223580     -2023733.436    -0.991
   3   1s1/2  1/2  -1   1    -392.04223579      2023733.437     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782907      -180157.934    -0.998
   3   2s1/2  1/2  -1   2     -42.99781715       180157.999     0.998
                                                      0.066    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186172       -30276.042    -0.998
   3   2p3/2 -1/2  -2   3     -35.60185860       -10092.168    -0.333
   3   2p1/2 -1/2   1   5     -36.12214662       -53013.238     0.332
   3   2p3/2  1/2  -2   7     -35.60185548        10091.864     0.333
   3   2p1/2  1/2   1   2     -36.12214967        53013.531    -0.332
   3   2p3/2  3/2  -2   2     -35.60185236        30276.053     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94303310       -25399.044    -1.000
   3   3s1/2  1/2  -1   3      -3.94300219        25399.022     1.000
                                                     -0.021     0.000

   3   3p3/2 -3/2  -2  14      -2.02490875        -3601.919    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489869        -1201.136    -0.333
   3   3p1/2 -1/2   1   5      -2.08637392        -6326.189     0.333
   3   3p3/2  1/2  -2   3      -2.02488862         1200.142     0.334
   3   3p1/2  1/2   1   3      -2.08638401         6327.188    -0.333
   3   3p3/2  3/2  -2   3      -2.02487856         3601.914     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000008

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21094890     -2312160.688    -0.990
   4   1s1/2  1/2  -1   1    -430.21094875      2312160.692     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.05588580      -209109.587    -0.998
   4   2s1/2  1/2  -1   2     -48.05586014       209109.730     0.998
                                                      0.142    -0.000

   4   2p3/2 -3/2  -2   9     -40.11054287       -35186.655    -0.998
   4   2p3/2 -1/2  -2   3     -40.11053617       -11729.201    -0.333
   4   2p1/2 -1/2   1   5     -40.74412510       -61883.035     0.332
   4   2p3/2  1/2  -2   2     -40.11052947        11728.577     0.333
   4   2p1/2  1/2   1   2     -40.74413165        61883.634    -0.332
   4   2p3/2  3/2  -2   2     -40.11052276        35186.679     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49483177       -29945.323    -1.000
   4   3s1/2  1/2  -1   3      -4.49477108        29945.266     1.000
                                                     -0.057     0.000

   4   3p3/2 -3/2  -2  14      -2.38754475        -4285.869    -1.000
   4   3p3/2 -1/2  -2   3      -2.38752502        -1429.551    -0.333
   4   3p1/2 -1/2   1   5      -2.46424562        -7563.840     0.332
   4   3p3/2  1/2  -2   3      -2.38750531         1427.693     0.334
   4   3p1/2  1/2   1   3      -2.46426541         7565.711    -0.334
   4   3p3/2  3/2  -2   3      -2.38748560         4285.856     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.089
                                      (S)             0.089
  *********************************************************


          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    -109.39919117      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919112       345273.551     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933994       -23344.556    -1.000
   5   2s1/2  1/2  -1   2      -6.75933986        23344.556     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019355        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019351        -1181.890    -0.333
   5   2p1/2 -1/2   1   6      -4.00253330        -6008.178     0.333
   5   2p3/2  1/2  -2   6      -3.97019348         1181.884     0.333
   5   2p1/2  1/2   1   2      -4.00253333         6008.184    -0.333
   5   2p3/2  3/2  -2   1      -3.97019344         3545.662     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    -355.63807286     -1761354.537    -0.992
   6   1s1/2  1/2  -1   1    -355.63807280      1761354.537     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981100      -154129.225    -0.999
   6   2s1/2  1/2  -1   1     -38.14981107       154129.224     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.28254165       -25846.144    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254166        -8615.381    -0.333
   6   2p1/2 -1/2   1   6     -31.70553603       -45067.526     0.332
   6   2p3/2  1/2  -2   2     -31.28254167         8615.382     0.333
   6   2p1/2  1/2   1   2     -31.70553602        45067.525    -0.332
   6   2p3/2  3/2  -2   1     -31.28254168        25846.144     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374850       -21241.452    -1.000
   6   3s1/2  1/2  -1   2      -3.38374865        21241.453     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65073193        -2971.042    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073197         -990.346    -0.333
   6   3p1/2 -1/2   1   5      -1.69892454        -5195.088     0.333
   6   3p3/2  1/2  -2   2      -1.65073200          990.349     0.333
   6   3p1/2  1/2   1   2      -1.69892451         5195.085    -0.333
   6   3p3/2  3/2  -2   2      -1.65073203         2971.042     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:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04541465     -2023733.469    -0.991
   7   1s1/2  1/2  -1   1    -392.04541461      2023733.468     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.00108825      -180158.002    -0.998
   7   2s1/2  1/2  -1   2     -43.00109440       180157.968     0.998
                                                     -0.034     0.000

   7   2p3/2 -3/2  -2   9     -35.60511179       -30276.031    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511340       -10091.931    -0.333
   7   2p1/2 -1/2   1   5     -36.12540567       -53013.425     0.332
   7   2p3/2  1/2  -2   2     -35.60511501        10092.088     0.333
   7   2p1/2  1/2   1   2     -36.12540409        53013.274    -0.332
   7   2p3/2  3/2  -2   2     -35.60511661        30276.026     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94568727       -25402.736    -1.000
   7   3s1/2  1/2  -1   3      -3.94570316        25402.747     1.000
                                                      0.012    -0.000

   7   3p3/2 -3/2  -2  14      -2.02738765        -3602.814    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739282        -1200.683    -0.333
   7   3p1/2 -1/2   1   5      -2.08890173        -6328.474     0.333
   7   3p3/2  1/2  -2   3      -2.02739798         1201.194     0.333
   7   3p1/2  1/2   1   3      -2.08889654         6327.961    -0.333
   7   3p3/2  3/2  -2   3      -2.02740315         3602.817     1.000
                                                      0.000    -0.000

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


          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    -430.21305971     -2312161.060    -0.990
   8   1s1/2  1/2  -1   1    -430.21306001      2312161.051     0.990
                                                     -0.009     0.000

   8   2s1/2 -1/2  -1   7     -48.05783911      -209109.986    -0.998
   8   2s1/2  1/2  -1   2     -48.05789564       209109.671     0.998
                                                     -0.315     0.000

   8   2p3/2 -3/2  -2   9     -40.11251304       -35186.735    -0.998
   8   2p3/2 -1/2  -2   4     -40.11252781       -11728.215    -0.333
   8   2p1/2 -1/2   1   5     -40.74613882       -61884.067     0.332
   8   2p3/2  1/2  -2   3     -40.11254257        11729.590     0.333
   8   2p1/2  1/2   1   2     -40.74612438        61882.746    -0.332
   8   2p3/2  3/2  -2   2     -40.11255733        35186.682     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49648496       -29947.222    -1.000
   8   3s1/2  1/2  -1   3      -4.49661717        29947.364     1.000
                                                      0.142    -0.000

   8   3p3/2 -3/2  -2  14      -2.38910074        -4286.375    -1.000
   8   3p3/2 -1/2  -2   3      -2.38914347        -1426.785    -0.335
   8   3p1/2 -1/2   1   5      -2.46593826        -7567.697     0.334
   8   3p3/2  1/2  -2   3      -2.38918625         1430.818     0.332
   8   3p1/2  1/2   1   3      -2.46589528         7563.632    -0.332
   8   3p3/2  3/2  -2   3      -2.38922908         4286.407     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.182
                                      (S)            -0.183
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000013


 *******************************************************************************
                                <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       -0.0318342579
                  INT       -0.0318342579     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000006253
                  INT       -0.0000006253     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000131
                  INT        0.0000000131     RAT   0.9999999991
 IT   2  charge   DNS       -0.0392963142
                  INT       -0.0392963142     RAT   1.0000000000
 IT   2  spin     DNS        0.0000009205
                  INT        0.0000009205     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000006477
                  INT       -0.0000006477     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197933065
                  INT       -0.0197933065     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000202417
                  INT       -0.0000202417     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000005368
                  INT        0.0000005368     RAT   1.0000000001
 IT   4  charge   DNS        0.0014222027
                  INT        0.0014222027     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000361102
                  INT       -0.0000361102     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000004035
                  INT        0.0000004035     RAT   0.9999999999
 IT   5  charge   DNS       -0.0320007218
                  INT       -0.0320007218     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000003567
                  INT       -0.0000003567     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000096
                  INT       -0.0000000096     RAT   1.0000000035
 IT   6  charge   DNS       -0.0420107840
                  INT       -0.0420107840     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000044129
                  INT       -0.0000044129     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001907
                  INT        0.0000001907     RAT   0.9999999999
 IT   7  charge   DNS       -0.0251659294
                  INT       -0.0251659294     RAT   1.0000000000
 IT   7  spin     DNS        0.0000081139
                  INT        0.0000081139     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000005912
                  INT       -0.0000005912     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039389331
                  INT       -0.0039389331     RAT   1.0000000000
 IT   8  spin     DNS        0.0000458267
                  INT        0.0000458267     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000009439
                  INT       -0.0000009439     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999975073
 <SCF>:     TOTDOSEF    33.7343138132  TOTDOSEFX   33.7343138132

 <CHRDNS>:  TOTNOS       8.9999975073  DQ          -0.0000024927
 <CHRDNS>:  TOTDOS      33.7343138132  TOTDOSX     33.7343138132


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000249 els.
 E_F CORRECTION      0.00000007
 NEW FERMI ENERGY    0.69784413


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.8096   0.3404    0.0001   0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.3863   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884    0.0000  -0.0000  -0.00002 -0.00000    -0.02 v+c   -0.02
 E_band         1.28203242 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7370   0.6866   -0.0003   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0033  -0.0000   0.00015 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0036  -0.0000   0.00015 -0.00000    -0.01 v+c   -0.01
 E_band         2.19093323 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.05
  p    2.5968   0.7500   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6440   3.5881   -0.0032  -0.0004   0.00009  0.00001     0.00 cor    0.05
  f    0.3968   0.0639    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0035  -0.0004   0.00009  0.00001    -0.04 v+c    0.00
 E_band         2.83924367 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.07 s      0.09
  p    2.5595   0.7869   -0.0002  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.9872   4.6037    0.0006  -0.0009  -0.00027  0.00001     0.01 cor    0.09
  f    0.3813   0.0610    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846    0.0004  -0.0009  -0.00027  0.00001    -0.06 v+c    0.02
 E_band         3.48417421 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.7381   1.5400   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0001  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0001  -0.0000   0.00000  0.00000     0.01 v+c    0.01
 E_band         1.27901958 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.6450   0.6959   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   14.5034   2.5954    0.0021  -0.0000  -0.00009  0.00000     0.00 cor    0.00
  f    0.4141   0.0674   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.7980   3.9171    0.0021  -0.0000  -0.00009  0.00000    -0.00 v+c   -0.00
 E_band         2.18370582 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5155   0.7582   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.4383   3.5874    0.0029   0.0002  -0.00005 -0.00000    -0.00 cor   -0.02
  f    0.3975   0.0643   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0028   0.0002  -0.00005 -0.00000     0.01 v+c   -0.01
 E_band         2.83086631 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.11 s     -0.18
  p    2.4850   0.7937   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0018   0.0017   0.00069 -0.00002    -0.01 cor   -0.18
  f    0.3819   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0019   0.0018   0.00070 -0.00002     0.09 v+c   -0.09
 E_band         3.47789000 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0001           -0.00000
 E_band         4.89185236 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384356765872     
 <SCF>:   QEL    21.910820130564769     
 <SCF>:   QEL    23.004044516302269     
 <SCF>:   QEL    24.084588793270406     
 <SCF>:   QEL    12.994823954597763     
 <SCF>:   QEL    21.917050386326235     
 <SCF>:   QEL    23.009827333148309     
 <SCF>:   QEL    24.090487447221292     

          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  12.98838  -0.01162  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459   0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818140

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  7.3795D-06     B =  2.5483D-06
     rms-error for type  2:  V =  4.4390D-06     B =  9.1631D-06
     rms-error for type  3:  V =  3.0557D-06     B =  6.1994D-06
     rms-error for type  4:  V =  9.0702D-06     B =  4.4093D-06
     rms-error for type  5:  V =  8.1452D-06     B =  2.6686D-06
     rms-error for type  6:  V =  4.8531D-06     B =  6.3905D-06
     rms-error for type  7:  V =  4.0697D-06     B =  7.2668D-06
     rms-error for type  8:  V =  8.2589D-06     B =  1.2973D-05
     iter.  74     average:  V =  9.0702D-06     B =  1.2973D-05

     execution time for last iteration        11.104 sec


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


 *******************************************************************************
  74 ERR 0.907E-05 0.130E-04 EF  0.69784  0.00000 D  33.734 M   0.0001  -0.0000
     ETOT      -3090.29818140    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634812     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146254     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702011
          Ti     2  22   2  p  3/2     -31.279015     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696476
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042243     2     2    core     -
          V      3  23   2  s  1/2     -42.997826     2     4    core     -
          V      3  23   2  p  1/2     -36.122151
          V      3  23   2  p  3/2     -35.601860     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210963     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055878     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744135
          Cr     4  24   2  p  3/2     -40.110539     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638079     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149813     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705538
          Ti     6  22   2  p  3/2     -31.282544     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045422     2     2    core     -
          V      7  23   2  s  1/2     -43.001094     2     4    core     -
          V      7  23   2  p  1/2     -36.125408
          V      7  23   2  p  3/2     -35.605117     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213073     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057872     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746138
          Cr     8  24   2  p  3/2     -40.112541     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593508      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593484       345273.056     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692419       -23342.782    -1.000
   1   2s1/2  1/2  -1   2      -6.75692392        23342.782     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96775397        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775386        -1181.756    -0.333
   1   2p1/2 -1/2   1   6      -4.00008941        -6007.459     0.333
   1   2p3/2  1/2  -2   2      -3.96775375         1181.736     0.333
   1   2p1/2  1/2   1   2      -4.00008952         6007.479    -0.333
   1   2p3/2  3/2  -2   2      -3.96775365         3545.237     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    -355.63481234     -1761354.779    -0.992
   2   1s1/2  1/2  -1   1    -355.63481236      1761354.779     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14625406      -154129.374    -0.999
   2   2s1/2  1/2  -1   2     -38.14625346       154129.377     0.999
                                                      0.003    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901563       -25846.222    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901547        -8615.415    -0.333
   2   2p1/2 -1/2   1   5     -31.70201124       -45067.657     0.332
   2   2p3/2  1/2  -2   2     -31.27901532         8615.399     0.333
   2   2p1/2  1/2   1   2     -31.70201139        45067.673    -0.332
   2   2p3/2  3/2  -2   1     -31.27901516        25846.223     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107364       -21236.604    -1.000
   2   3s1/2  1/2  -1   2      -3.38107199        21236.602     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64830742        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830689         -990.004    -0.333
   2   3p1/2 -1/2   1   5      -1.69647622        -5193.163     0.333
   2   3p3/2  1/2  -2   2      -1.64830637          989.950     0.333
   2   3p1/2  1/2   1   2      -1.69647674         5193.218    -0.333
   2   3p3/2  3/2  -2   2      -1.64830584         2969.930     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:  0.00000000

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04224257     -2023733.442    -0.991
   3   1s1/2  1/2  -1   1    -392.04224256      2023733.443     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99783073      -180157.946    -0.998
   3   2s1/2  1/2  -1   2     -42.99782036       180158.003     0.998
                                                      0.057    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186404       -30276.045    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186132       -10092.149    -0.333
   3   2p1/2 -1/2   1   5     -36.12214978       -53013.261     0.332
   3   2p3/2  1/2  -2   7     -35.60185861        10091.884     0.333
   3   2p1/2  1/2   1   2     -36.12215244        53013.516    -0.332
   3   2p3/2  3/2  -2   2     -35.60185589        30276.054     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94303113       -25399.044    -1.000
   3   3s1/2  1/2  -1   3      -3.94300426        25399.026     1.000
                                                     -0.019     0.000

   3   3p3/2 -3/2  -2  14      -2.02490683        -3601.919    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489808        -1201.071    -0.333
   3   3p1/2 -1/2   1   5      -2.08637463        -6326.255     0.333
   3   3p3/2  1/2  -2   3      -2.02488933         1200.207     0.334
   3   3p1/2  1/2   1   3      -2.08638340         6327.123    -0.333
   3   3p3/2  3/2  -2   3      -2.02488058         3601.915     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000007

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21096262     -2312160.701    -0.990
   4   1s1/2  1/2  -1   1    -430.21096250      2312160.704     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.05588777      -209109.623    -0.998
   4   2s1/2  1/2  -1   2     -48.05586874       209109.728     0.998
                                                      0.106    -0.000

   4   2p3/2 -3/2  -2   9     -40.11054653       -35186.662    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054156       -11729.122    -0.333
   4   2p1/2 -1/2   1   5     -40.74413227       -61883.119     0.332
   4   2p3/2  1/2  -2   2     -40.11053658        11728.659     0.333
   4   2p1/2  1/2   1   2     -40.74413713        61883.564    -0.332
   4   2p3/2  3/2  -2   2     -40.11053161        35186.680     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49482418       -29945.321    -1.000
   4   3s1/2  1/2  -1   3      -4.49477911        29945.279     1.000
                                                     -0.042     0.000

   4   3p3/2 -3/2  -2  14      -2.38753733        -4285.869    -1.000
   4   3p3/2 -1/2  -2   3      -2.38752268        -1429.312    -0.333
   4   3p1/2 -1/2   1   5      -2.46424837        -7564.083     0.332
   4   3p3/2  1/2  -2   3      -2.38750804         1427.932     0.334
   4   3p1/2  1/2   1   3      -2.46426307         7565.473    -0.334
   4   3p3/2  3/2  -2   3      -2.38749340         4285.859     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.066
                                      (S)             0.067
  *********************************************************


          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    -109.39919092      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919088       345273.550     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933989       -23344.556    -1.000
   5   2s1/2  1/2  -1   1      -6.75933983        23344.556     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019351        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019348        -1181.890    -0.333
   5   2p1/2 -1/2   1   6      -4.00253328        -6008.179     0.333
   5   2p3/2  1/2  -2   6      -3.97019345         1181.885     0.333
   5   2p1/2  1/2   1   2      -4.00253330         6008.184    -0.333
   5   2p3/2  3/2  -2   1      -3.97019342         3545.662     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    -355.63807858     -1761354.542    -0.992
   6   1s1/2  1/2  -1   1    -355.63807853      1761354.542     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981287      -154129.231    -0.999
   6   2s1/2  1/2  -1   1     -38.14981277       154129.231     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28254393       -25846.146    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254390        -8615.384    -0.333
   6   2p1/2 -1/2   1   6     -31.70553826       -45067.526     0.332
   6   2p3/2  1/2  -2   2     -31.28254387         8615.380     0.333
   6   2p1/2  1/2   1   2     -31.70553829        45067.530    -0.332
   6   2p3/2  3/2  -2   1     -31.28254383        25846.146     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38374875       -21241.453    -1.000
   6   3s1/2  1/2  -1   2      -3.38374839        21241.454     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -1.65073219        -2971.042    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073206         -990.354    -0.333
   6   3p1/2 -1/2   1   5      -1.69892448        -5195.080     0.333
   6   3p3/2  1/2  -2   2      -1.65073193          990.341     0.333
   6   3p1/2  1/2   1   2      -1.69892461         5195.094    -0.333
   6   3p3/2  3/2  -2   2      -1.65073180         2971.042     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   6    -392.04542173     -2023733.474    -0.991
   7   1s1/2  1/2  -1   1    -392.04542170      2023733.474     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00109189      -180158.005    -0.998
   7   2s1/2  1/2  -1   2     -43.00109603       180157.982     0.998
                                                     -0.023     0.000

   7   2p3/2 -3/2  -2   9     -35.60511572       -30276.033    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511681       -10091.957    -0.333
   7   2p1/2 -1/2   1   5     -36.12540859       -53013.404     0.332
   7   2p3/2  1/2  -2   6     -35.60511789        10092.063     0.333
   7   2p1/2  1/2   1   2     -36.12540753        53013.302    -0.332
   7   2p3/2  3/2  -2   2     -35.60511897        30276.029     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94568998       -25402.740    -1.000
   7   3s1/2  1/2  -1   3      -3.94570066        25402.748     1.000
                                                      0.008    -0.000

   7   3p3/2 -3/2  -2  14      -2.02739028        -3602.815    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739375        -1200.767    -0.333
   7   3p1/2 -1/2   1   5      -2.08890097        -6328.391     0.333
   7   3p3/2  1/2  -2   3      -2.02739722         1201.110     0.333
   7   3p1/2  1/2   1   3      -2.08889749         6328.046    -0.333
   7   3p3/2  3/2  -2   3      -2.02740070         3602.817     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    -430.21307328     -2312161.072    -0.990
   8   1s1/2  1/2  -1   1    -430.21307352      2312161.064     0.990
                                                     -0.008     0.000

   8   2s1/2 -1/2  -1   7     -48.05784913      -209109.975    -0.998
   8   2s1/2  1/2  -1   2     -48.05789572       209109.716     0.998
                                                     -0.260     0.000

   8   2p3/2 -3/2  -2   9     -40.11252296       -35186.734    -0.998
   8   2p3/2 -1/2  -2   4     -40.11253513       -11728.338    -0.333
   8   2p1/2 -1/2   1   5     -40.74614365       -61883.958     0.332
   8   2p3/2  1/2  -2   3     -40.11254729        11729.471     0.333
   8   2p1/2  1/2   1   2     -40.74613175        61882.869    -0.332
   8   2p3/2  3/2  -2   2     -40.11255946        35186.690     0.998
                                                      0.001     0.000

   8   3s1/2 -1/2  -1  11      -4.49649678       -29947.240    -1.000
   8   3s1/2  1/2  -1   3      -4.49660573        29947.356     1.000
                                                      0.117    -0.000

   8   3p3/2 -3/2  -2  14      -2.38911220        -4286.378    -1.000
   8   3p3/2 -1/2  -2   3      -2.38914742        -1427.139    -0.334
   8   3p1/2 -1/2   1   5      -2.46593465        -7567.343     0.334
   8   3p3/2  1/2  -2   3      -2.38918267         1430.462     0.332
   8   3p1/2  1/2   1   3      -2.46589923         7563.992    -0.332
   8   3p3/2  3/2  -2   3      -2.38921796         4286.405     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.150
                                      (S)            -0.151
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000011


 *******************************************************************************
                                <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       -0.0318342587
                  INT       -0.0318342587     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000005345
                  INT       -0.0000005345     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000093
                  INT        0.0000000093     RAT   1.0000000072
 IT   2  charge   DNS       -0.0392962864
                  INT       -0.0392962864     RAT   1.0000000000
 IT   2  spin     DNS        0.0000004622
                  INT        0.0000004622     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000005292
                  INT       -0.0000005292     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932892
                  INT       -0.0197932892     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000169869
                  INT       -0.0000169869     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000004486
                  INT        0.0000004486     RAT   1.0000000000
 IT   4  charge   DNS        0.0014221982
                  INT        0.0014221982     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000283707
                  INT       -0.0000283707     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000003222
                  INT        0.0000003222     RAT   1.0000000001
 IT   5  charge   DNS       -0.0320007230
                  INT       -0.0320007230     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000003197
                  INT       -0.0000003197     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000092
                  INT       -0.0000000092     RAT   1.0000000044
 IT   6  charge   DNS       -0.0420107587
                  INT       -0.0420107587     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000038219
                  INT       -0.0000038219     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000001437
                  INT        0.0000001437     RAT   1.0000000002
 IT   7  charge   DNS       -0.0251659187
                  INT       -0.0251659187     RAT   1.0000000000
 IT   7  spin     DNS        0.0000057109
                  INT        0.0000057109     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000004531
                  INT       -0.0000004531     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039389394
                  INT       -0.0039389394     RAT   1.0000000000
 IT   8  spin     DNS        0.0000371691
                  INT        0.0000371691     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000007634
                  INT       -0.0000007634     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999977649
 <SCF>:     TOTDOSEF    33.7343134748  TOTDOSEFX   33.7343134748

 <CHRDNS>:  TOTNOS       8.9999977649  DQ          -0.0000022351
 <CHRDNS>:  TOTDOS      33.7343134748  TOTDOSX     33.7343134748


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000224 els.
 E_F CORRECTION      0.00000007
 NEW FERMI ENERGY    0.69784419


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.8096   0.3404    0.0001   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3863   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884    0.0000  -0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28203258 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7370   0.6866   -0.0002   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0027  -0.0000   0.00013 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0029  -0.0000   0.00013 -0.00000    -0.01 v+c   -0.01
 E_band         2.19093372 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.04 s      0.04
  p    2.5968   0.7500   -0.0002  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6440   3.5881   -0.0026  -0.0004   0.00007  0.00001     0.00 cor    0.04
  f    0.3968   0.0639    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0027  -0.0004   0.00007  0.00001    -0.04 v+c    0.00
 E_band         2.83924415 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.05 s      0.07
  p    2.5595   0.7869   -0.0002  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.9872   4.6037    0.0004  -0.0007  -0.00019  0.00001     0.01 cor    0.07
  f    0.3813   0.0610    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846    0.0002  -0.0007  -0.00019  0.00001    -0.05 v+c    0.02
 E_band         3.48417412 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000   0.0000  -0.00000 -0.00000     0.01 s      0.00
  p    1.7381   1.5400   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0001  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0001  -0.0000   0.00000 -0.00000     0.01 v+c    0.01
 E_band         1.27901982 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.6450   0.6959   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   14.5034   2.5954    0.0017  -0.0000  -0.00007  0.00000     0.00 cor    0.00
  f    0.4141   0.0674   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.7980   3.9171    0.0017  -0.0000  -0.00006  0.00000    -0.00 v+c   -0.00
 E_band         2.18370639 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.5155   0.7582   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.4383   3.5874    0.0023   0.0001  -0.00004 -0.00000    -0.00 cor   -0.02
  f    0.3975   0.0643   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0023   0.0001  -0.00004 -0.00000     0.01 v+c   -0.01
 E_band         2.83086673 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.09 s     -0.15
  p    2.4850   0.7937   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0015   0.0014   0.00058 -0.00002    -0.01 cor   -0.15
  f    0.3819   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.6804   6.0905   -0.0016   0.0014   0.00058 -0.00002     0.07 v+c   -0.08
 E_band         3.47789002 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0001           -0.00000
 E_band         4.89185293 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384316795042     
 <SCF>:   QEL    21.910820653489683     
 <SCF>:   QEL    23.004044859398320     
 <SCF>:   QEL    24.084587752635354     
 <SCF>:   QEL    12.994824220419916     
 <SCF>:   QEL    21.917051009499183     
 <SCF>:   QEL    23.009827442967246     
 <SCF>:   QEL    24.090486692578885     

          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  12.98838  -0.01162  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918   0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  4.4292D-06     B =  2.1094D-06
     rms-error for type  2:  V =  3.5582D-06     B =  6.0280D-06
     rms-error for type  3:  V =  6.5730D-06     B =  7.1836D-06
     rms-error for type  4:  V =  5.2115D-06     B =  4.0612D-06
     rms-error for type  5:  V =  3.9709D-06     B =  2.4779D-06
     rms-error for type  6:  V =  2.7406D-06     B =  3.3922D-06
     rms-error for type  7:  V =  2.6506D-06     B =  3.4714D-06
     rms-error for type  8:  V =  3.3090D-06     B =  1.1457D-05
     iter.  75     average:  V =  6.5730D-06     B =  1.1457D-05

     execution time for last iteration        11.110 sec


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


 *******************************************************************************
  75 ERR 0.657E-05 0.115E-04 EF  0.69784  0.00000 D  33.734 M   0.0001  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395934     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634814     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146254     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702012
          Ti     2  22   2  p  3/2     -31.279016     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696476
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042244     2     2    core     -
          V      3  23   2  s  1/2     -42.997826     2     4    core     -
          V      3  23   2  p  1/2     -36.122151
          V      3  23   2  p  3/2     -35.601860     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210966     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055879     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744136
          Cr     4  24   2  p  3/2     -40.110540     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399190     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638080     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149813     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705539
          Ti     6  22   2  p  3/2     -31.282544     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045423     2     2    core     -
          V      7  23   2  s  1/2     -43.001094     2     4    core     -
          V      7  23   2  p  1/2     -36.125408
          V      7  23   2  p  3/2     -35.605118     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213077     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057873     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746139
          Cr     8  24   2  p  3/2     -40.112542     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593442      -345273.054    -0.997
   1   1s1/2  1/2  -1   1    -109.39593426       345273.055     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692418       -23342.782    -1.000
   1   2s1/2  1/2  -1   2      -6.75692400        23342.782     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96775395        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775388        -1181.752    -0.333
   1   2p1/2 -1/2   1   6      -4.00008946        -6007.462     0.333
   1   2p3/2  1/2  -2   2      -3.96775380         1181.739     0.333
   1   2p1/2  1/2   1   2      -4.00008953         6007.476    -0.333
   1   2p3/2  3/2  -2   2      -3.96775373         3545.237     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    -355.63481396     -1761354.781    -0.992
   2   1s1/2  1/2  -1   1    -355.63481395      1761354.781     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14625435      -154129.376    -0.999
   2   2s1/2  1/2  -1   2     -38.14625389       154129.379     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901606       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901594        -8615.414    -0.333
   2   2p1/2 -1/2   1   5     -31.70201175       -45067.660     0.332
   2   2p3/2  1/2  -2   2     -31.27901582         8615.401     0.333
   2   2p1/2  1/2   1   2     -31.70201187        45067.672    -0.332
   2   2p3/2  3/2  -2   1     -31.27901569        25846.223     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107346       -21236.604    -1.000
   2   3s1/2  1/2  -1   2      -3.38107216        21236.603     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64830726        -2969.930    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830684         -989.999    -0.333
   2   3p1/2 -1/2   1   5      -1.69647626        -5193.168     0.333
   2   3p3/2  1/2  -2   2      -1.64830642          989.955     0.333
   2   3p1/2  1/2   1   2      -1.69647669         5193.212    -0.333
   2   3p3/2  3/2  -2   2      -1.64830599         2969.930     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    -392.04224410     -2023733.444    -0.991
   3   1s1/2  1/2  -1   1    -392.04224408      2023733.445     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782892      -180157.959    -0.998
   3   2s1/2  1/2  -1   2     -42.99782252       180157.994     0.998
                                                      0.035    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186280       -30276.047    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186112       -10092.098    -0.333
   3   2p1/2 -1/2   1   5     -36.12215061       -53013.310     0.332
   3   2p3/2  1/2  -2   2     -35.60185944        10091.935     0.333
   3   2p1/2  1/2   1   2     -36.12215226        53013.468    -0.332
   3   2p3/2  3/2  -2   2     -35.60185777        30276.053     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94302596       -25399.041    -1.000
   3   3s1/2  1/2  -1   3      -3.94300935        25399.029     1.000
                                                     -0.011     0.000

   3   3p3/2 -3/2  -2  14      -2.02490180        -3601.918    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489639        -1200.906    -0.333
   3   3p1/2 -1/2   1   5      -2.08637627        -6326.420     0.333
   3   3p3/2  1/2  -2   3      -2.02489097         1200.372     0.333
   3   3p1/2  1/2   1   3      -2.08638170         6326.958    -0.333
   3   3p3/2  3/2  -2   3      -2.02488556         3601.916     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:  0.00000004

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21096588     -2312160.708    -0.990
   4   1s1/2  1/2  -1   1    -430.21096588      2312160.707     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.05587836      -209109.683    -0.998
   4   2s1/2  1/2  -1   2     -48.05587964       209109.676     0.998
                                                     -0.007     0.000

   4   2p3/2 -3/2  -2   9     -40.11053957       -35186.673    -0.998
   4   2p3/2 -1/2  -2   3     -40.11053991       -11728.875    -0.333
   4   2p1/2 -1/2   1   5     -40.74413590       -61883.358     0.332
   4   2p3/2  1/2  -2   2     -40.11054025        11728.906     0.333
   4   2p1/2  1/2   1   2     -40.74413557        61883.328    -0.332
   4   2p3/2  3/2  -2   1     -40.11054058        35186.671     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49480042       -29945.297    -1.000
   4   3s1/2  1/2  -1   2      -4.49480299        29945.305     1.000
                                                      0.007    -0.000

   4   3p3/2 -3/2  -2  14      -2.38751425        -4285.863    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751503        -1428.584    -0.333
   4   3p1/2 -1/2   1   5      -2.46425618        -7564.817     0.333
   4   3p3/2  1/2  -2   2      -2.38751582         1428.658     0.333
   4   3p1/2  1/2   1   2      -2.46425538         7564.741    -0.333
   4   3p3/2  3/2  -2   2      -2.38751660         4285.865     1.000
                                                     -0.000     0.000

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


          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    -109.39919020      -345273.549    -0.997
   5   1s1/2  1/2  -1   1    -109.39919012       345273.549     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933993       -23344.556    -1.000
   5   2s1/2  1/2  -1   2      -6.75933982        23344.556     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019353        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019349        -1181.892    -0.333
   5   2p1/2 -1/2   1   6      -4.00253326        -6008.177     0.333
   5   2p3/2  1/2  -2   5      -3.97019344         1181.883     0.333
   5   2p1/2  1/2   1   2      -4.00253331         6008.185    -0.333
   5   2p3/2  3/2  -2   2      -3.97019339         3545.662     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    -355.63808007     -1761354.544    -0.992
   6   1s1/2  1/2  -1   1    -355.63808004      1761354.544     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981342      -154129.231    -0.999
   6   2s1/2  1/2  -1   2     -38.14981288       154129.234     0.999
                                                      0.003    -0.000

   6   2p3/2 -3/2  -2  10     -31.28254455       -25846.146    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254440        -8615.390    -0.333
   6   2p1/2 -1/2   1   5     -31.70553866       -45067.522     0.332
   6   2p3/2  1/2  -2   2     -31.28254426         8615.375     0.333
   6   2p1/2  1/2   1   2     -31.70553880        45067.536    -0.332
   6   2p3/2  3/2  -2   1     -31.28254411        25846.146     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38374937       -21241.454    -1.000
   6   3s1/2  1/2  -1   2      -3.38374777        21241.453     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.65073280        -2971.042    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073226         -990.375    -0.333
   6   3p1/2 -1/2   1   5      -1.69892427        -5195.059     0.333
   6   3p3/2  1/2  -2   2      -1.65073173          990.320     0.333
   6   3p1/2  1/2   1   2      -1.69892481         5195.115    -0.333
   6   3p3/2  3/2  -2   2      -1.65073119         2971.042     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   6    -392.04542335     -2023733.476    -0.991
   7   1s1/2  1/2  -1   1    -392.04542332      2023733.476     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.00109436      -180157.995    -0.998
   7   2s1/2  1/2  -1   1     -43.00109412       180157.996     0.998
                                                      0.001    -0.000

   7   2p3/2 -3/2  -2   9     -35.60511786       -30276.031    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511780       -10092.014    -0.333
   7   2p1/2 -1/2   1   5     -36.12540846       -53013.351     0.332
   7   2p3/2  1/2  -2   2     -35.60511773        10092.007     0.333
   7   2p1/2  1/2   1   2     -36.12540852        53013.357    -0.332
   7   2p3/2  3/2  -2   1     -35.60511767        30276.031     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94569564       -25402.744    -1.000
   7   3s1/2  1/2  -1   2      -3.94569498        25402.744     1.000
                                                     -0.000     0.000

   7   3p3/2 -3/2  -2  14      -2.02739582        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739560        -1200.949    -0.333
   7   3p1/2 -1/2   1   5      -2.08889912        -6328.207     0.333
   7   3p3/2  1/2  -2   2      -2.02739538         1200.928     0.333
   7   3p1/2  1/2   1   2      -2.08889934         6328.229    -0.333
   7   3p3/2  3/2  -2   2      -2.02739516         3602.816     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    -430.21307647     -2312161.074    -0.990
   8   1s1/2  1/2  -1   1    -430.21307660      2312161.071     0.990
                                                     -0.004     0.000

   8   2s1/2 -1/2  -1   7     -48.05786173      -209109.912    -0.998
   8   2s1/2  1/2  -1   2     -48.05788437       209109.786     0.998
                                                     -0.126     0.000

   8   2p3/2 -3/2  -2   9     -40.11253322       -35186.724    -0.998
   8   2p3/2 -1/2  -2   3     -40.11253913       -11728.629    -0.333
   8   2p1/2 -1/2   1   5     -40.74614149       -61883.680     0.332
   8   2p3/2  1/2  -2   2     -40.11254504        11729.180     0.333
   8   2p1/2  1/2   1   2     -40.74613571        61883.151    -0.332
   8   2p3/2  3/2  -2   2     -40.11255096        35186.703     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49652496       -29947.269    -1.000
   8   3s1/2  1/2  -1   3      -4.49657765        29947.328     1.000
                                                      0.059    -0.000

   8   3p3/2 -3/2  -2  14      -2.38913960        -4286.385    -1.000
   8   3p3/2 -1/2  -2   3      -2.38915662        -1427.995    -0.334
   8   3p1/2 -1/2   1   5      -2.46592553        -7566.479     0.334
   8   3p3/2  1/2  -2   3      -2.38917364         1429.601     0.333
   8   3p1/2  1/2   1   3      -2.46590842         7564.861    -0.332
   8   3p3/2  3/2  -2   3      -2.38919067         4286.398     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.071
                                      (S)            -0.071
  *********************************************************


          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       -0.0318342636
                  INT       -0.0318342636     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000003667
                  INT       -0.0000003667     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000020
                  INT        0.0000000020     RAT   0.9999999773
 IT   2  charge   DNS       -0.0392962581
                  INT       -0.0392962581     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000006806
                  INT       -0.0000006806     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000002709
                  INT       -0.0000002709     RAT   1.0000000001
 IT   3  charge   DNS       -0.0197932691
                  INT       -0.0197932691     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000089428
                  INT       -0.0000089428     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001878
                  INT        0.0000001878     RAT   0.9999999999
 IT   4  charge   DNS        0.0014221916
                  INT        0.0014221916     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000075059
                  INT       -0.0000075059     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000841
                  INT        0.0000000841     RAT   0.9999999998
 IT   5  charge   DNS       -0.0320007270
                  INT       -0.0320007270     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002755
                  INT       -0.0000002755     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000074
                  INT       -0.0000000074     RAT   0.9999999955
 IT   6  charge   DNS       -0.0420107399
                  INT       -0.0420107399     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000024828
                  INT       -0.0000024828     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000184
                  INT       -0.0000000184     RAT   0.9999999997
 IT   7  charge   DNS       -0.0251659079
                  INT       -0.0251659079     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000007071
                  INT       -0.0000007071     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001441
                  INT       -0.0000001441     RAT   1.0000000002
 IT   8  charge   DNS       -0.0039389415
                  INT       -0.0039389415     RAT   1.0000000000
 IT   8  spin     DNS        0.0000145877
                  INT        0.0000145877     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003268
                  INT       -0.0000003268     RAT   1.0000000002

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999994613
 <SCF>:     TOTDOSEF    33.7342967638  TOTDOSEFX   33.7342967638

 <CHRDNS>:  TOTNOS       8.9999994613  DQ          -0.0000005387
 <CHRDNS>:  TOTDOS      33.7342967638  TOTDOSX     33.7342967638


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

 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    0.69784421


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3863   0.0605   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884   -0.0000  -0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28203260 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7370   0.6866   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0011  -0.0000   0.00006 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0012  -0.0000   0.00006 -0.00000    -0.01 v+c   -0.01
 E_band         2.19093369 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.02
  p    2.5968   0.7500   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6439   3.5881   -0.0009  -0.0002   0.00003  0.00000     0.00 cor    0.02
  f    0.3968   0.0639   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0010  -0.0002   0.00003  0.00000    -0.02 v+c    0.00
 E_band         2.83924427 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.01 s     -0.00
  p    2.5595   0.7869   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   19.9872   4.6037   -0.0005  -0.0000   0.00004  0.00000     0.00 cor   -0.00
  f    0.3813   0.0610   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846   -0.0006  -0.0000   0.00004 -0.00000    -0.01 v+c   -0.01
 E_band         3.48417418 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000  -0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0001  -0.0000  -0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27901985 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.6450   0.6959   -0.0001  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.5034   2.5954    0.0004  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4141   0.0674   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0003  -0.0000  -0.00001  0.00000    -0.01 v+c   -0.00
 E_band         2.18370639 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5155   0.7582   -0.0001  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   18.4383   3.5874    0.0008  -0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3975   0.0643   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0007  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         2.83086681 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.04 s     -0.07
  p    2.4850   0.7937   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0008   0.0006   0.00029 -0.00001    -0.01 cor   -0.07
  f    0.3819   0.0614   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0009   0.0007   0.00029 -0.00001     0.03 v+c   -0.04
 E_band         3.47789023 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0001           -0.00000
 E_band         4.89185306 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384240168379     
 <SCF>:   QEL    21.910820513158111     
 <SCF>:   QEL    23.004045044582028     
 <SCF>:   QEL    24.084587679066644     
 <SCF>:   QEL    12.994824191792286     
 <SCF>:   QEL    21.917050909538428     
 <SCF>:   QEL    23.009827496731823     
 <SCF>:   QEL    24.090486879474884     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918   0.00000    1  -0.00114   0.00080
       3   721  23  23.00405   0.00405   0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459   0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  3.4574D-06     B =  3.0971D-06
     rms-error for type  2:  V =  1.6007D-06     B =  2.6483D-06
     rms-error for type  3:  V =  9.4665D-06     B =  8.1012D-06
     rms-error for type  4:  V =  6.4036D-06     B =  6.1205D-06
     rms-error for type  5:  V =  2.3912D-06     B =  3.3374D-06
     rms-error for type  6:  V =  9.2947D-07     B =  3.3416D-07
     rms-error for type  7:  V =  2.8061D-06     B =  9.7285D-07
     rms-error for type  8:  V =  1.8501D-06     B =  7.3307D-06
     iter.  76     average:  V =  9.4665D-06     B =  8.1012D-06

     execution time for last iteration        11.103 sec


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


 *******************************************************************************
  76 ERR 0.947E-05 0.810E-05 EF  0.69784  0.00000 D  33.734 M   0.0001  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634814     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146254     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702012
          Ti     2  22   2  p  3/2     -31.279016     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696476
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042245     2     2    core     -
          V      3  23   2  s  1/2     -42.997826     2     4    core     -
          V      3  23   2  p  1/2     -36.122152
          V      3  23   2  p  3/2     -35.601861     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210967     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055879     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744136
          Cr     4  24   2  p  3/2     -40.110541     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399190     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638080     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149813     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705539
          Ti     6  22   2  p  3/2     -31.282545     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045424     2     2    core     -
          V      7  23   2  s  1/2     -43.001095     2     4    core     -
          V      7  23   2  p  1/2     -36.125409
          V      7  23   2  p  3/2     -35.605118     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213077     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057874     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746139
          Cr     8  24   2  p  3/2     -40.112543     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593468      -345273.055    -0.997
   1   1s1/2  1/2  -1   1    -109.39593451       345273.055     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692415       -23342.782    -1.000
   1   2s1/2  1/2  -1   2      -6.75692396        23342.782     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96775392        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775385        -1181.753    -0.333
   1   2p1/2 -1/2   1   6      -4.00008942        -6007.462     0.333
   1   2p3/2  1/2  -2   2      -3.96775377         1181.739     0.333
   1   2p1/2  1/2   1   2      -4.00008950         6007.476    -0.333
   1   2p3/2  3/2  -2   2      -3.96775369         3545.237     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    -355.63481422     -1761354.781    -0.992
   2   1s1/2  1/2  -1   1    -355.63481422      1761354.781     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14625452      -154129.377    -0.999
   2   2s1/2  1/2  -1   2     -38.14625404       154129.379     0.999
                                                      0.003    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901625       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901612        -8615.414    -0.333
   2   2p1/2 -1/2   1   5     -31.70201192       -45067.660     0.332
   2   2p3/2  1/2  -2   2     -31.27901599         8615.401     0.333
   2   2p1/2  1/2   1   2     -31.70201205        45067.672    -0.332
   2   2p3/2  3/2  -2   1     -31.27901586        25846.223     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107349       -21236.604    -1.000
   2   3s1/2  1/2  -1   2      -3.38107213        21236.603     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64830728        -2969.930    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830685         -990.000    -0.333
   2   3p1/2 -1/2   1   5      -1.69647626        -5193.168     0.333
   2   3p3/2  1/2  -2   2      -1.64830641          989.954     0.333
   2   3p1/2  1/2   1   2      -1.69647670         5193.213    -0.333
   2   3p3/2  3/2  -2   2      -1.64830597         2969.930     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    -392.04224454     -2023733.444    -0.991
   3   1s1/2  1/2  -1   1    -392.04224453      2023733.445     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782951      -180157.958    -0.998
   3   2s1/2  1/2  -1   2     -42.99782260       180157.996     0.998
                                                      0.038    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186335       -30276.047    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186154       -10092.105    -0.333
   3   2p1/2 -1/2   1   5     -36.12215090       -53013.304     0.332
   3   2p3/2  1/2  -2   2     -35.60185973        10091.928     0.333
   3   2p1/2  1/2   1   2     -36.12215267        53013.474    -0.332
   3   2p3/2  3/2  -2   2     -35.60185792        30276.053     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94302663       -25399.042    -1.000
   3   3s1/2  1/2  -1   3      -3.94300872        25399.029     1.000
                                                     -0.012     0.000

   3   3p3/2 -3/2  -2  14      -2.02490245        -3601.919    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489661        -1200.927    -0.333
   3   3p1/2 -1/2   1   5      -2.08637608        -6326.399     0.333
   3   3p3/2  1/2  -2   3      -2.02489078         1200.351     0.333
   3   3p1/2  1/2   1   3      -2.08638194         6326.979    -0.333
   3   3p3/2  3/2  -2   3      -2.02488494         3601.916     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.027
                                      (S)             0.027
  *********************************************************


          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    -430.21096658     -2312160.707    -0.990
   4   1s1/2  1/2  -1   1    -430.21096657      2312160.707     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05588035      -209109.676    -0.998
   4   2s1/2  1/2  -1   2     -48.05587860       209109.685     0.998
                                                      0.010    -0.000

   4   2p3/2 -3/2  -2   9     -40.11054128       -35186.671    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054082       -11728.912    -0.333
   4   2p1/2 -1/2   1   5     -40.74413603       -61883.323     0.332
   4   2p3/2  1/2  -2   2     -40.11054036        11728.869     0.333
   4   2p1/2  1/2   1   2     -40.74413647        61883.364    -0.332
   4   2p3/2  3/2  -2   2     -40.11053990        35186.673     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49480397       -29945.301    -1.000
   4   3s1/2  1/2  -1   2      -4.49479943        29945.301     1.000
                                                     -0.000    -0.000

   4   3p3/2 -3/2  -2  14      -2.38751769        -4285.864    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751618        -1428.693    -0.333
   4   3p1/2 -1/2   1   5      -2.46425502        -7564.708     0.333
   4   3p3/2  1/2  -2   2      -2.38751466         1428.550     0.333
   4   3p1/2  1/2   1   2      -2.46425653         7564.850    -0.333
   4   3p3/2  3/2  -2   2      -2.38751315         4285.864     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (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    -109.39919049      -345273.549    -0.997
   5   1s1/2  1/2  -1   1    -109.39919041       345273.549     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933991       -23344.556    -1.000
   5   2s1/2  1/2  -1   2      -6.75933981        23344.556     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019352        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019348        -1181.891    -0.333
   5   2p1/2 -1/2   1   6      -4.00253326        -6008.177     0.333
   5   2p3/2  1/2  -2   6      -3.97019343         1181.883     0.333
   5   2p1/2  1/2   1   2      -4.00253330         6008.185    -0.333
   5   2p3/2  3/2  -2   2      -3.97019339         3545.662     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    -355.63808038     -1761354.544    -0.992
   6   1s1/2  1/2  -1   1    -355.63808034      1761354.544     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981355      -154129.232    -0.999
   6   2s1/2  1/2  -1   2     -38.14981309       154129.234     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.28254471       -25846.146    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254458        -8615.389    -0.333
   6   2p1/2 -1/2   1   5     -31.70553886       -45067.523     0.332
   6   2p3/2  1/2  -2   2     -31.28254445         8615.376     0.333
   6   2p1/2  1/2   1   2     -31.70553898        45067.535    -0.332
   6   2p3/2  3/2  -2   1     -31.28254433        25846.146     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38374927       -21241.454    -1.000
   6   3s1/2  1/2  -1   2      -3.38374787        21241.454     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.65073270        -2971.042    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073223         -990.372    -0.333
   6   3p1/2 -1/2   1   5      -1.69892431        -5195.063     0.333
   6   3p3/2  1/2  -2   2      -1.65073176          990.323     0.333
   6   3p1/2  1/2   1   2      -1.69892478         5195.111    -0.333
   6   3p3/2  3/2  -2   2      -1.65073129         2971.042     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   6    -392.04542376     -2023733.476    -0.991
   7   1s1/2  1/2  -1   1    -392.04542373      2023733.476     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.00109432      -180157.997    -0.998
   7   2s1/2  1/2  -1   2     -43.00109474       180157.995     0.998
                                                     -0.002     0.000

   7   2p3/2 -3/2  -2   9     -35.60511791       -30276.031    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511802       -10092.005    -0.333
   7   2p1/2 -1/2   1   5     -36.12540885       -53013.359     0.332
   7   2p3/2  1/2  -2   2     -35.60511813        10092.016     0.333
   7   2p1/2  1/2   1   2     -36.12540875        53013.349    -0.332
   7   2p3/2  3/2  -2   1     -35.60511823        30276.031     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94569480       -25402.744    -1.000
   7   3s1/2  1/2  -1   2      -3.94569585        25402.745     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02739500        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739533        -1200.922    -0.333
   7   3p1/2 -1/2   1   5      -2.08889941        -6328.235     0.333
   7   3p3/2  1/2  -2   2      -2.02739566         1200.955     0.333
   7   3p1/2  1/2   1   2      -2.08889907         6328.202    -0.333
   7   3p3/2  3/2  -2   2      -2.02739600         3602.816     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    -430.21307725     -2312161.075    -0.990
   8   1s1/2  1/2  -1   1    -430.21307739      2312161.070     0.990
                                                     -0.004     0.000

   8   2s1/2 -1/2  -1   7     -48.05786059      -209109.923    -0.998
   8   2s1/2  1/2  -1   2     -48.05788655       209109.778     0.998
                                                     -0.145     0.000

   8   2p3/2 -3/2  -2   9     -40.11253248       -35186.726    -0.998
   8   2p3/2 -1/2  -2   3     -40.11253926       -11728.589    -0.333
   8   2p1/2 -1/2   1   5     -40.74614248       -61883.719     0.332
   8   2p3/2  1/2  -2   2     -40.11254604        11729.220     0.333
   8   2p1/2  1/2   1   2     -40.74613585        61883.113    -0.332
   8   2p3/2  3/2  -2   2     -40.11255282        35186.701     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49652106       -29947.266    -1.000
   8   3s1/2  1/2  -1   3      -4.49658155        29947.332     1.000
                                                      0.067    -0.000

   8   3p3/2 -3/2  -2  14      -2.38913580        -4286.384    -1.000
   8   3p3/2 -1/2  -2   3      -2.38915534        -1427.876    -0.334
   8   3p1/2 -1/2   1   5      -2.46592680        -7566.600     0.334
   8   3p3/2  1/2  -2   3      -2.38917490         1429.720     0.333
   8   3p1/2  1/2   1   3      -2.46590715         7564.741    -0.332
   8   3p3/2  3/2  -2   3      -2.38919446         4286.399     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.082
                                      (S)            -0.082
  *********************************************************


          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       -0.0318342645
                  INT       -0.0318342645     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000003883
                  INT       -0.0000003883     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000031
                  INT        0.0000000031     RAT   1.0000000031
 IT   2  charge   DNS       -0.0392962496
                  INT       -0.0392962496     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000005071
                  INT       -0.0000005071     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000003064
                  INT       -0.0000003064     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932660
                  INT       -0.0197932660     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000100350
                  INT       -0.0000100350     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000002238
                  INT        0.0000002238     RAT   1.0000000001
 IT   4  charge   DNS        0.0014221902
                  INT        0.0014221902     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000105279
                  INT       -0.0000105279     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001188
                  INT        0.0000001188     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007277
                  INT       -0.0320007277     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002796
                  INT       -0.0000002796     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000075
                  INT       -0.0000000075     RAT   0.9999999916
 IT   6  charge   DNS       -0.0420107330
                  INT       -0.0420107330     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000026555
                  INT       -0.0000026555     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000056
                  INT        0.0000000056     RAT   1.0000000006
 IT   7  charge   DNS       -0.0251659058
                  INT       -0.0251659058     RAT   1.0000000000
 IT   7  spin     DNS        0.0000002528
                  INT        0.0000002528     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001888
                  INT       -0.0000001888     RAT   1.0000000002
 IT   8  charge   DNS       -0.0039389466
                  INT       -0.0039389466     RAT   1.0000000000
 IT   8  spin     DNS        0.0000177863
                  INT        0.0000177863     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003881
                  INT       -0.0000003881     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997880
 <SCF>:     TOTDOSEF    33.7342941602  TOTDOSEFX   33.7342941602

 <CHRDNS>:  TOTNOS       8.9999997880  DQ          -0.0000002120
 <CHRDNS>:  TOTDOS      33.7342941602  TOTDOSX     33.7342941602


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

 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    0.69784421


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3863   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884   -0.0000  -0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28203263 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7370   0.6866   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0013  -0.0000   0.00007 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0014  -0.0000   0.00007 -0.00000    -0.01 v+c   -0.01
 E_band         2.19093377 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.03
  p    2.5968   0.7500   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6439   3.5881   -0.0011  -0.0002   0.00003  0.00000     0.00 cor    0.03
  f    0.3968   0.0639    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0012  -0.0002   0.00003  0.00000    -0.02 v+c    0.00
 E_band         2.83924429 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.01
  p    2.5595   0.7869   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   19.9872   4.6037   -0.0003  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3813   0.0610    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846   -0.0004  -0.0001   0.00001  0.00000    -0.01 v+c   -0.01
 E_band         3.48417419 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0001  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0001  -0.0000  -0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27901988 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.6450   0.6959   -0.0001  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.5034   2.5954    0.0006  -0.0000  -0.00002  0.00000     0.00 cor    0.00
  f    0.4141   0.0674   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0005  -0.0000  -0.00002  0.00000    -0.01 v+c   -0.00
 E_band         2.18370647 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    2.5155   0.7582   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   18.4383   3.5874    0.0010   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3975   0.0643   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0009   0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.83086684 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.04 s     -0.08
  p    2.4850   0.7937   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0009   0.0008   0.00033 -0.00001    -0.01 cor   -0.08
  f    0.3819   0.0614   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0010   0.0008   0.00033 -0.00001     0.04 v+c   -0.04
 E_band         3.47789017 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0001           -0.00000
 E_band         4.89185311 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384274487856     
 <SCF>:   QEL    21.910820609853360     
 <SCF>:   QEL    23.004044981274454     
 <SCF>:   QEL    24.084587650536911     
 <SCF>:   QEL    12.994824238470786     
 <SCF>:   QEL    21.917051014700842     
 <SCF>:   QEL    23.009827475533847     
 <SCF>:   QEL    24.090486707728729     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  3.4380D-06     B =  2.7689D-06
     rms-error for type  2:  V =  2.6432D-06     B =  3.0484D-06
     rms-error for type  3:  V =  8.2037D-06     B =  7.8194D-06
     rms-error for type  4:  V =  6.5649D-06     B =  5.6677D-06
     rms-error for type  5:  V =  2.5207D-06     B =  3.0581D-06
     rms-error for type  6:  V =  2.0289D-06     B =  3.9365D-07
     rms-error for type  7:  V =  2.4487D-06     B =  3.1539D-07
     rms-error for type  8:  V =  3.3351D-06     B =  7.7080D-06
     iter.  77     average:  V =  8.2037D-06     B =  7.8194D-06

     execution time for last iteration        11.098 sec


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


 *******************************************************************************
  77 ERR 0.820E-05 0.782E-05 EF  0.69784  0.00000 D  33.734 M   0.0001  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634814     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146254     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702012
          Ti     2  22   2  p  3/2     -31.279016     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696476
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042245     2     2    core     -
          V      3  23   2  s  1/2     -42.997826     2     4    core     -
          V      3  23   2  p  1/2     -36.122152
          V      3  23   2  p  3/2     -35.601861     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210967     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055880     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744137
          Cr     4  24   2  p  3/2     -40.110541     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399190     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638081     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149813     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705539
          Ti     6  22   2  p  3/2     -31.282545     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045424     2     2    core     -
          V      7  23   2  s  1/2     -43.001095     2     4    core     -
          V      7  23   2  p  1/2     -36.125409
          V      7  23   2  p  3/2     -35.605118     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213078     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057874     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746139
          Cr     8  24   2  p  3/2     -40.112543     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593472      -345273.055    -0.997
   1   1s1/2  1/2  -1   1    -109.39593456       345273.055     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692414       -23342.782    -1.000
   1   2s1/2  1/2  -1   2      -6.75692395        23342.782     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96775392        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775384        -1181.753    -0.333
   1   2p1/2 -1/2   1   6      -4.00008942        -6007.462     0.333
   1   2p3/2  1/2  -2   2      -3.96775377         1181.739     0.333
   1   2p1/2  1/2   1   2      -4.00008950         6007.476    -0.333
   1   2p3/2  3/2  -2   2      -3.96775369         3545.237     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    -355.63481450     -1761354.781    -0.992
   2   1s1/2  1/2  -1   1    -355.63481449      1761354.781     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14625464      -154129.377    -0.999
   2   2s1/2  1/2  -1   2     -38.14625415       154129.380     0.999
                                                      0.003    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901638       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901625        -8615.414    -0.333
   2   2p1/2 -1/2   1   5     -31.70201206       -45067.660     0.332
   2   2p3/2  1/2  -2   2     -31.27901612         8615.401     0.333
   2   2p1/2  1/2   1   2     -31.70201219        45067.672    -0.332
   2   2p3/2  3/2  -2   1     -31.27901599        25846.223     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107351       -21236.604    -1.000
   2   3s1/2  1/2  -1   2      -3.38107212        21236.603     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64830730        -2969.930    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830685         -990.000    -0.333
   2   3p1/2 -1/2   1   5      -1.69647625        -5193.167     0.333
   2   3p3/2  1/2  -2   2      -1.64830640          989.953     0.333
   2   3p1/2  1/2   1   2      -1.69647670         5193.214    -0.333
   2   3p3/2  3/2  -2   2      -1.64830595         2969.930     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    -392.04224485     -2023733.444    -0.991
   3   1s1/2  1/2  -1   1    -392.04224484      2023733.445     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782960      -180157.959    -0.998
   3   2s1/2  1/2  -1   2     -42.99782281       180157.996     0.998
                                                      0.038    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186347       -30276.047    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186169       -10092.103    -0.333
   3   2p1/2 -1/2   1   5     -36.12215109       -53013.306     0.332
   3   2p3/2  1/2  -2   2     -35.60185991        10091.930     0.333
   3   2p1/2  1/2   1   2     -36.12215283        53013.473    -0.332
   3   2p3/2  3/2  -2   2     -35.60185813        30276.053     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94302649       -25399.042    -1.000
   3   3s1/2  1/2  -1   3      -3.94300888        25399.029     1.000
                                                     -0.012     0.000

   3   3p3/2 -3/2  -2  14      -2.02490231        -3601.919    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489657        -1200.923    -0.333
   3   3p1/2 -1/2   1   5      -2.08637613        -6326.404     0.333
   3   3p3/2  1/2  -2   3      -2.02489083         1200.356     0.333
   3   3p1/2  1/2   1   3      -2.08638189         6326.974    -0.333
   3   3p3/2  3/2  -2   3      -2.02488509         3601.916     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.026
                                      (S)             0.026
  *********************************************************


          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    -430.21096711     -2312160.708    -0.990
   4   1s1/2  1/2  -1   1    -430.21096710      2312160.708     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05588051      -209109.677    -0.998
   4   2s1/2  1/2  -1   2     -48.05587889       209109.685     0.998
                                                      0.009    -0.000

   4   2p3/2 -3/2  -2   9     -40.11054149       -35186.672    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054107       -11728.910    -0.333
   4   2p1/2 -1/2   1   5     -40.74413631       -61883.325     0.332
   4   2p3/2  1/2  -2   2     -40.11054064        11728.871     0.333
   4   2p1/2  1/2   1   2     -40.74413672        61883.363    -0.332
   4   2p3/2  3/2  -2   2     -40.11054022        35186.673     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49480380       -29945.301    -1.000
   4   3s1/2  1/2  -1   2      -4.49479960        29945.302     1.000
                                                      0.000    -0.000

   4   3p3/2 -3/2  -2  14      -2.38751753        -4285.864    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751612        -1428.688    -0.333
   4   3p1/2 -1/2   1   5      -2.46425507        -7564.713     0.333
   4   3p3/2  1/2  -2   2      -2.38751472         1428.555     0.333
   4   3p1/2  1/2   1   2      -2.46425648         7564.845    -0.333
   4   3p3/2  3/2  -2   2      -2.38751331         4285.864     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          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    -109.39919053      -345273.549    -0.997
   5   1s1/2  1/2  -1   1    -109.39919045       345273.549     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933989       -23344.556    -1.000
   5   2s1/2  1/2  -1   2      -6.75933979        23344.556     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019351        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019346        -1181.891    -0.333
   5   2p1/2 -1/2   1   6      -4.00253324        -6008.177     0.333
   5   2p3/2  1/2  -2   6      -3.97019342         1181.883     0.333
   5   2p1/2  1/2   1   2      -4.00253329         6008.185    -0.333
   5   2p3/2  3/2  -2   2      -3.97019338         3545.662     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    -355.63808065     -1761354.544    -0.992
   6   1s1/2  1/2  -1   1    -355.63808061      1761354.544     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981367      -154129.232    -0.999
   6   2s1/2  1/2  -1   2     -38.14981319       154129.235     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.28254484       -25846.146    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254471        -8615.389    -0.333
   6   2p1/2 -1/2   1   5     -31.70553898       -45067.523     0.332
   6   2p3/2  1/2  -2   2     -31.28254458         8615.375     0.333
   6   2p1/2  1/2   1   2     -31.70553911        45067.536    -0.332
   6   2p3/2  3/2  -2   1     -31.28254445        25846.147     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38374930       -21241.454    -1.000
   6   3s1/2  1/2  -1   2      -3.38374785        21241.454     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.65073273        -2971.042    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073224         -990.373    -0.333
   6   3p1/2 -1/2   1   5      -1.69892430        -5195.062     0.333
   6   3p3/2  1/2  -2   2      -1.65073176          990.322     0.333
   6   3p1/2  1/2   1   2      -1.69892479         5195.112    -0.333
   6   3p3/2  3/2  -2   2      -1.65073127         2971.042     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:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04542405     -2023733.476    -0.991
   7   1s1/2  1/2  -1   1    -392.04542402      2023733.477     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.00109447      -180157.997    -0.998
   7   2s1/2  1/2  -1   2     -43.00109484       180157.995     0.998
                                                     -0.002     0.000

   7   2p3/2 -3/2  -2   9     -35.60511808       -30276.031    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511817       -10092.006    -0.333
   7   2p1/2 -1/2   1   5     -36.12540899       -53013.358     0.332
   7   2p3/2  1/2  -2   2     -35.60511827        10092.015     0.333
   7   2p1/2  1/2   1   2     -36.12540890        53013.350    -0.332
   7   2p3/2  3/2  -2   1     -35.60511836        30276.031     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94569487       -25402.744    -1.000
   7   3s1/2  1/2  -1   2      -3.94569578        25402.745     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02739506        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739535        -1200.924    -0.333
   7   3p1/2 -1/2   1   5      -2.08889939        -6328.233     0.333
   7   3p3/2  1/2  -2   2      -2.02739564         1200.953     0.333
   7   3p1/2  1/2   1   2      -2.08889910         6328.204    -0.333
   7   3p3/2  3/2  -2   2      -2.02739593         3602.816     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    -430.21307781     -2312161.075    -0.990
   8   1s1/2  1/2  -1   1    -430.21307795      2312161.071     0.990
                                                     -0.004     0.000

   8   2s1/2 -1/2  -1   7     -48.05786106      -209109.922    -0.998
   8   2s1/2  1/2  -1   2     -48.05788656       209109.780     0.998
                                                     -0.142     0.000

   8   2p3/2 -3/2  -2   9     -40.11253294       -35186.726    -0.998
   8   2p3/2 -1/2  -2   3     -40.11253960       -11728.594    -0.333
   8   2p1/2 -1/2   1   5     -40.74614271       -61883.714     0.332
   8   2p3/2  1/2  -2   2     -40.11254626        11729.215     0.333
   8   2p1/2  1/2   1   2     -40.74613620        61883.118    -0.332
   8   2p3/2  3/2  -2   2     -40.11255292        35186.702     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49652159       -29947.266    -1.000
   8   3s1/2  1/2  -1   3      -4.49658103        29947.332     1.000
                                                      0.066    -0.000

   8   3p3/2 -3/2  -2  14      -2.38913631        -4286.384    -1.000
   8   3p3/2 -1/2  -2   3      -2.38915552        -1427.893    -0.334
   8   3p1/2 -1/2   1   5      -2.46592663        -7566.583     0.334
   8   3p3/2  1/2  -2   3      -2.38917473         1429.704     0.333
   8   3p1/2  1/2   1   3      -2.46590732         7564.757    -0.332
   8   3p3/2  3/2  -2   3      -2.38919395         4286.399     1.000
                                                     -0.000    -0.000

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


          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       -0.0318342648
                  INT       -0.0318342648     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000003828
                  INT       -0.0000003828     RAT   0.9999999999
 IT   1  orbital  DNS        0.0000000030
                  INT        0.0000000030     RAT   0.9999999963
 IT   2  charge   DNS       -0.0392962487
                  INT       -0.0392962487     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000005265
                  INT       -0.0000005265     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000003004
                  INT       -0.0000003004     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932661
                  INT       -0.0197932661     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000098648
                  INT       -0.0000098648     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000002193
                  INT        0.0000002193     RAT   1.0000000001
 IT   4  charge   DNS        0.0014221896
                  INT        0.0014221896     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000102719
                  INT       -0.0000102719     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001158
                  INT        0.0000001158     RAT   1.0000000000
 IT   5  charge   DNS       -0.0320007279
                  INT       -0.0320007279     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002765
                  INT       -0.0000002765     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000075
                  INT       -0.0000000075     RAT   0.9999999992
 IT   6  charge   DNS       -0.0420107326
                  INT       -0.0420107326     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000026270
                  INT       -0.0000026270     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000050
                  INT        0.0000000050     RAT   1.0000000039
 IT   7  charge   DNS       -0.0251659058
                  INT       -0.0251659058     RAT   1.0000000000
 IT   7  spin     DNS        0.0000001983
                  INT        0.0000001983     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000001841
                  INT       -0.0000001841     RAT   0.9999999999
 IT   8  charge   DNS       -0.0039389473
                  INT       -0.0039389473     RAT   1.0000000000
 IT   8  spin     DNS        0.0000174410
                  INT        0.0000174410     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000003807
                  INT       -0.0000003807     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998435
 <SCF>:     TOTDOSEF    33.7342935270  TOTDOSEFX   33.7342935270

 <CHRDNS>:  TOTNOS       8.9999998435  DQ          -0.0000001565
 <CHRDNS>:  TOTDOS      33.7342935270  TOTDOSX     33.7342935270


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000016 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69784422


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3863   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884   -0.0000  -0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28203264 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7370   0.6866   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0013  -0.0000   0.00007 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0014  -0.0000   0.00007 -0.00000    -0.01 v+c   -0.01
 E_band         2.19093379 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.03 s      0.03
  p    2.5968   0.7500   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6439   3.5881   -0.0011  -0.0002   0.00003  0.00000     0.00 cor    0.03
  f    0.3968   0.0639    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0012  -0.0002   0.00003  0.00000    -0.02 v+c    0.00
 E_band         2.83924430 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.01
  p    2.5595   0.7869   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   19.9872   4.6037   -0.0003  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3813   0.0610    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846   -0.0004  -0.0001   0.00001  0.00000    -0.01 v+c   -0.01
 E_band         3.48417422 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0001  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0001  -0.0000  -0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27901989 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.6450   0.6959   -0.0001  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.5034   2.5954    0.0006  -0.0000  -0.00002  0.00000     0.00 cor    0.00
  f    0.4141   0.0674   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0005  -0.0000  -0.00001  0.00000    -0.01 v+c   -0.00
 E_band         2.18370648 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    2.5155   0.7582   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   18.4383   3.5874    0.0010   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3975   0.0643   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0009   0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.83086685 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.04 s     -0.08
  p    2.4850   0.7937   -0.0001   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0009   0.0007   0.00032 -0.00001    -0.01 cor   -0.08
  f    0.3819   0.0614   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0010   0.0008   0.00033 -0.00001     0.04 v+c   -0.04
 E_band         3.47789019 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0001           -0.00000
 E_band         4.89185314 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384291121179     
 <SCF>:   QEL    21.910820609946970     
 <SCF>:   QEL    23.004044950408350     
 <SCF>:   QEL    24.084587676049335     
 <SCF>:   QEL    12.994824228364296     
 <SCF>:   QEL    21.917051012061517     
 <SCF>:   QEL    23.009827466002534     
 <SCF>:   QEL    24.090486715563834     

          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  12.98838  -0.01162  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  3.2352D-06     B =  2.7432D-06
     rms-error for type  2:  V =  2.4915D-06     B =  2.7750D-06
     rms-error for type  3:  V =  7.6186D-06     B =  7.7690D-06
     rms-error for type  4:  V =  6.1535D-06     B =  5.6081D-06
     rms-error for type  5:  V =  2.4397D-06     B =  3.0249D-06
     rms-error for type  6:  V =  1.9461D-06     B =  2.4887D-07
     rms-error for type  7:  V =  2.2912D-06     B =  4.3270D-07
     rms-error for type  8:  V =  3.0859D-06     B =  7.6182D-06
     iter.  78     average:  V =  7.6186D-06     B =  7.7690D-06

     execution time for last iteration        11.103 sec


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


 *******************************************************************************
  78 ERR 0.762E-05 0.777E-05 EF  0.69784  0.00000 D  33.734 M   0.0001  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634818     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146256     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702014
          Ti     2  22   2  p  3/2     -31.279018     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042249     2     2    core     -
          V      3  23   2  s  1/2     -42.997828     2     4    core     -
          V      3  23   2  p  1/2     -36.122154
          V      3  23   2  p  3/2     -35.601863     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210973     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055882     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744140
          Cr     4  24   2  p  3/2     -40.110544     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638084     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149815     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705541
          Ti     6  22   2  p  3/2     -31.282546     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045428     2     2    core     -
          V      7  23   2  s  1/2     -43.001096     2     4    core     -
          V      7  23   2  p  1/2     -36.125411
          V      7  23   2  p  3/2     -35.605120     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027396     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213085     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057877     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746143
          Cr     8  24   2  p  3/2     -40.112546     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593513      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593502       345273.056     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692406       -23342.782    -1.000
   1   2s1/2  1/2  -1   2      -6.75692393        23342.782     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96775385        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775380        -1181.750    -0.333
   1   2p1/2 -1/2   1   6      -4.00008940        -6007.464     0.333
   1   2p3/2  1/2  -2   5      -3.96775374         1181.741     0.333
   1   2p1/2  1/2   1   2      -4.00008945         6007.474    -0.333
   1   2p3/2  3/2  -2   2      -3.96775369         3545.237     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    -355.63481798     -1761354.784    -0.992
   2   1s1/2  1/2  -1   1    -355.63481796      1761354.784     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14625621      -154129.380    -0.999
   2   2s1/2  1/2  -1   2     -38.14625552       154129.384     0.999
                                                      0.004    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901816       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901798        -8615.417    -0.333
   2   2p1/2 -1/2   1   5     -31.70201375       -45067.659     0.332
   2   2p3/2  1/2  -2   2     -31.27901780         8615.399     0.333
   2   2p1/2  1/2   1   2     -31.70201393        45067.677    -0.332
   2   2p3/2  3/2  -2   1     -31.27901761        25846.224     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107389       -21236.605    -1.000
   2   3s1/2  1/2  -1   2      -3.38107188        21236.605     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64830767        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830701         -990.011    -0.333
   2   3p1/2 -1/2   1   5      -1.69647620        -5193.156     0.333
   2   3p3/2  1/2  -2   2      -1.64830635          989.943     0.333
   2   3p1/2  1/2   1   2      -1.69647687         5193.225    -0.333
   2   3p3/2  3/2  -2   2      -1.64830569         2969.931     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    -392.04224870     -2023733.447    -0.991
   3   1s1/2  1/2  -1   1    -392.04224868      2023733.447     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99783038      -180157.969    -0.998
   3   2s1/2  1/2  -1   2     -42.99782568       180157.995     0.998
                                                      0.026    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186472       -30276.049    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186349       -10092.077    -0.333
   3   2p1/2 -1/2   1   5     -36.12215345       -53013.333     0.332
   3   2p3/2  1/2  -2   6     -35.60186226        10091.957     0.333
   3   2p1/2  1/2   1   2     -36.12215465        53013.449    -0.332
   3   2p3/2  3/2  -2   2     -35.60186103        30276.053     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94302388       -25399.042    -1.000
   3   3s1/2  1/2  -1   3      -3.94301169        25399.034     1.000
                                                     -0.008     0.000

   3   3p3/2 -3/2  -2  14      -2.02489974        -3601.919    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489576        -1200.836    -0.333
   3   3p1/2 -1/2   1   5      -2.08637710        -6326.493     0.333
   3   3p3/2  1/2  -2   3      -2.02489178         1200.443     0.333
   3   3p1/2  1/2   1   3      -2.08638109         6326.887    -0.333
   3   3p3/2  3/2  -2   3      -2.02488781         3601.917     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:  0.00000003

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21097350     -2312160.713    -0.990
   4   1s1/2  1/2  -1   1    -430.21097349      2312160.713     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.05588157      -209109.693    -0.998
   4   2s1/2  1/2  -1   2     -48.05588303       209109.685     0.998
                                                     -0.008     0.000

   4   2p3/2 -3/2  -2   9     -40.11054335       -35186.675    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054373       -11728.874    -0.333
   4   2p1/2 -1/2   1   5     -40.74413980       -61883.364     0.332
   4   2p3/2  1/2  -2   2     -40.11054411        11728.909     0.333
   4   2p1/2  1/2   1   2     -40.74413943        61883.330    -0.332
   4   2p3/2  3/2  -2   2     -40.11054449        35186.674     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49480014       -29945.301    -1.000
   4   3s1/2  1/2  -1   2      -4.49480328        29945.307     1.000
                                                      0.006    -0.000

   4   3p3/2 -3/2  -2  14      -2.38751395        -4285.864    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751494        -1428.575    -0.333
   4   3p1/2 -1/2   1   5      -2.46425629        -7564.827     0.333
   4   3p3/2  1/2  -2   2      -2.38751592         1428.668     0.333
   4   3p1/2  1/2   1   2      -2.46425529         7564.732    -0.333
   4   3p3/2  3/2  -2   2      -2.38751691         4285.865     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    -109.39919087      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919081       345273.550     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933977       -23344.556    -1.000
   5   2s1/2  1/2  -1   2      -6.75933969        23344.557     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019340        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019337        -1181.890    -0.333
   5   2p1/2 -1/2   1   6      -4.00253316        -6008.178     0.333
   5   2p3/2  1/2  -2   6      -3.97019333         1181.884     0.333
   5   2p1/2  1/2   1   2      -4.00253319         6008.184    -0.333
   5   2p3/2  3/2  -2   1      -3.97019330         3545.662     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    -355.63808405     -1761354.547    -0.992
   6   1s1/2  1/2  -1   1    -355.63808402      1761354.547     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981518      -154129.235    -0.999
   6   2s1/2  1/2  -1   2     -38.14981438       154129.239     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.28254655       -25846.147    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254634        -8615.393    -0.333
   6   2p1/2 -1/2   1   5     -31.70554054       -45067.520     0.332
   6   2p3/2  1/2  -2   2     -31.28254612         8615.371     0.333
   6   2p1/2  1/2   1   2     -31.70554076        45067.541    -0.332
   6   2p3/2  3/2  -2   1     -31.28254591        25846.148     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38374982       -21241.455    -1.000
   6   3s1/2  1/2  -1   2      -3.38374742        21241.455     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.65073323        -2971.043    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073243         -990.389    -0.333
   6   3p1/2 -1/2   1   5      -1.69892418        -5195.046     0.333
   6   3p3/2  1/2  -2   2      -1.65073163          990.306     0.333
   6   3p1/2  1/2   1   2      -1.69892498         5195.129    -0.333
   6   3p3/2  3/2  -2   2      -1.65073083         2971.043     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:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04542757     -2023733.479    -0.991
   7   1s1/2  1/2  -1   1    -392.04542754      2023733.479     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.00109646      -180157.999    -0.998
   7   2s1/2  1/2  -1   2     -43.00109588       180158.002     0.998
                                                      0.003    -0.000

   7   2p3/2 -3/2  -2   9     -35.60512021       -30276.032    -0.998
   7   2p3/2 -1/2  -2   3     -35.60512005       -10092.018    -0.333
   7   2p1/2 -1/2   1   5     -36.12541064       -53013.349     0.332
   7   2p3/2  1/2  -2   2     -35.60511990        10092.003     0.333
   7   2p1/2  1/2   1   2     -36.12541080        53013.363    -0.332
   7   2p3/2  3/2  -2   1     -35.60511974        30276.032     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94569613       -25402.746    -1.000
   7   3s1/2  1/2  -1   2      -3.94569460        25402.746     1.000
                                                     -0.001     0.000

   7   3p3/2 -3/2  -2  14      -2.02739628        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739578        -1200.964    -0.333
   7   3p1/2 -1/2   1   5      -2.08889902        -6328.194     0.333
   7   3p3/2  1/2  -2   2      -2.02739527         1200.914     0.333
   7   3p1/2  1/2   1   2      -2.08889953         6328.244    -0.333
   7   3p3/2  3/2  -2   2      -2.02739477         3602.816     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:  0.00000001

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21308470     -2312161.080    -0.990
   8   1s1/2  1/2  -1   1    -430.21308478      2312161.077     0.990
                                                     -0.003     0.000

   8   2s1/2 -1/2  -1   7     -48.05786809      -209109.908    -0.998
   8   2s1/2  1/2  -1   2     -48.05788522       209109.812     0.998
                                                     -0.096     0.000

   8   2p3/2 -3/2  -2   9     -40.11253955       -35186.724    -0.998
   8   2p3/2 -1/2  -2   3     -40.11254403       -11728.697    -0.333
   8   2p1/2 -1/2   1   5     -40.74614501       -61883.620     0.332
   8   2p3/2  1/2  -2   7     -40.11254850        11729.113     0.333
   8   2p1/2  1/2   1   2     -40.74614064        61883.219    -0.332
   8   2p3/2  3/2  -2   2     -40.11255297        35186.707     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49653139       -29947.280    -1.000
   8   3s1/2  1/2  -1   3      -4.49657131        29947.324     1.000
                                                      0.044    -0.000

   8   3p3/2 -3/2  -2  14      -2.38914581        -4286.387    -1.000
   8   3p3/2 -1/2  -2   3      -2.38915871        -1428.190    -0.334
   8   3p1/2 -1/2   1   5      -2.46592350        -7566.285     0.333
   8   3p3/2  1/2  -2   3      -2.38917161         1429.406     0.333
   8   3p1/2  1/2   1   3      -2.46591053         7565.058    -0.333
   8   3p3/2  3/2  -2   3      -2.38918452         4286.397     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.054
                                      (S)            -0.054
  *********************************************************


          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       -0.0318342634
                  INT       -0.0318342634     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002856
                  INT       -0.0000002856     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000004
                  INT        0.0000000004     RAT   1.0000001080
 IT   2  charge   DNS       -0.0392962770
                  INT       -0.0392962770     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000009237
                  INT       -0.0000009237     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001900
                  INT       -0.0000001900     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932888
                  INT       -0.0197932888     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000067386
                  INT       -0.0000067386     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001333
                  INT        0.0000001333     RAT   1.0000000001
 IT   4  charge   DNS        0.0014221924
                  INT        0.0014221924     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000052712
                  INT       -0.0000052712     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000572
                  INT        0.0000000572     RAT   1.0000000004
 IT   5  charge   DNS       -0.0320007261
                  INT       -0.0320007261     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002244
                  INT       -0.0000002244     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000062
                  INT       -0.0000000062     RAT   1.0000000014
 IT   6  charge   DNS       -0.0420107566
                  INT       -0.0420107566     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000021394
                  INT       -0.0000021394     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000096
                  INT       -0.0000000096     RAT   1.0000000013
 IT   7  charge   DNS       -0.0251659208
                  INT       -0.0251659208     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000009214
                  INT       -0.0000009214     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000980
                  INT       -0.0000000980     RAT   1.0000000004
 IT   8  charge   DNS       -0.0039389456
                  INT       -0.0039389456     RAT   1.0000000000
 IT   8  spin     DNS        0.0000108960
                  INT        0.0000108960     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000002444
                  INT       -0.0000002444     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999984768
 <SCF>:     TOTDOSEF    33.7343053654  TOTDOSEFX   33.7343053654

 <CHRDNS>:  TOTNOS       8.9999984768  DQ          -0.0000015232
 <CHRDNS>:  TOTDOS      33.7343053654  TOTDOSX     33.7343053654


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000152 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.69784426


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3863   0.0605   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884   -0.0000  -0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         1.28203279 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7370   0.6866   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0008  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0009  -0.0000   0.00004 -0.00000    -0.01 v+c   -0.00
 E_band         2.19093391 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.02
  p    2.5968   0.7500   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6440   3.5881   -0.0006  -0.0002   0.00002  0.00000     0.00 cor    0.02
  f    0.3968   0.0639   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0007  -0.0002   0.00002  0.00000    -0.02 v+c    0.00
 E_band         2.83924433 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.01 s     -0.00
  p    2.5595   0.7869   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   19.9872   4.6037   -0.0003  -0.0000   0.00004 -0.00000     0.00 cor   -0.00
  f    0.3813   0.0610   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846   -0.0004  -0.0000   0.00004 -0.00000    -0.01 v+c   -0.01
 E_band         3.48417461 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000  -0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0000  -0.0000  -0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27901998 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.6450   0.6959   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.5034   2.5954    0.0003  -0.0000  -0.00000  0.00000     0.00 cor    0.00
  f    0.4141   0.0674   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0002  -0.0000  -0.00000  0.00000    -0.01 v+c   -0.00
 E_band         2.18370658 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5155   0.7582   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   18.4383   3.5874    0.0006  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3975   0.0643   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0005  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         2.83086699 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    2.4850   0.7937   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0006   0.0005   0.00022 -0.00001    -0.00 cor   -0.05
  f    0.3819   0.0614   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0007   0.0005   0.00022 -0.00001     0.02 v+c   -0.03
 E_band         3.47789046 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0001           -0.00000
 E_band         4.89185347 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384437590140     
 <SCF>:   QEL    21.910820501541348     
 <SCF>:   QEL    23.004044507649088     
 <SCF>:   QEL    24.084588179144433     
 <SCF>:   QEL    12.994824143853382     
 <SCF>:   QEL    21.917050893600152     
 <SCF>:   QEL    23.009827332223921     
 <SCF>:   QEL    24.090486922033435     

          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  12.98838  -0.01162  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459   0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  6.6650D-07     B =  2.7360D-06
     rms-error for type  2:  V =  1.1669D-06     B =  2.2026D-06
     rms-error for type  3:  V =  6.2680D-07     B =  6.9843D-06
     rms-error for type  4:  V =  1.5959D-06     B =  4.9137D-06
     rms-error for type  5:  V =  1.1176D-06     B =  2.8314D-06
     rms-error for type  6:  V =  7.6450D-07     B =  4.6808D-06
     rms-error for type  7:  V =  4.6130D-07     B =  2.6698D-06
     rms-error for type  8:  V =  1.2478D-06     B =  5.9552D-06
     iter.  79     average:  V =  1.5959D-06     B =  6.9843D-06

     execution time for last iteration        11.094 sec


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


 *******************************************************************************
  79 ERR 0.160E-05 0.698E-05 EF  0.69784  0.00000 D  33.734 M   0.0001  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634818     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146256     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702014
          Ti     2  22   2  p  3/2     -31.279018     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042249     2     2    core     -
          V      3  23   2  s  1/2     -42.997828     2     4    core     -
          V      3  23   2  p  1/2     -36.122154
          V      3  23   2  p  3/2     -35.601863     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210973     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055882     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744140
          Cr     4  24   2  p  3/2     -40.110544     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638084     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149815     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705541
          Ti     6  22   2  p  3/2     -31.282546     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045427     2     2    core     -
          V      7  23   2  s  1/2     -43.001096     2     4    core     -
          V      7  23   2  p  1/2     -36.125411
          V      7  23   2  p  3/2     -35.605120     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027396     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213084     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057877     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746143
          Cr     8  24   2  p  3/2     -40.112546     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593519      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593508       345273.056     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692407       -23342.782    -1.000
   1   2s1/2  1/2  -1   2      -6.75692395        23342.782     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96775387        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775381        -1181.750    -0.333
   1   2p1/2 -1/2   1   6      -4.00008942        -6007.465     0.333
   1   2p3/2  1/2  -2   5      -3.96775376         1181.741     0.333
   1   2p1/2  1/2   1   2      -4.00008947         6007.474    -0.333
   1   2p3/2  3/2  -2   2      -3.96775371         3545.237     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    -355.63481780     -1761354.784    -0.992
   2   1s1/2  1/2  -1   1    -355.63481778      1761354.784     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14625616      -154129.380    -0.999
   2   2s1/2  1/2  -1   2     -38.14625548       154129.384     0.999
                                                      0.004    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901811       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901792        -8615.417    -0.333
   2   2p1/2 -1/2   1   5     -31.70201369       -45067.659     0.332
   2   2p3/2  1/2  -2   2     -31.27901774         8615.399     0.333
   2   2p1/2  1/2   1   2     -31.70201387        45067.676    -0.332
   2   2p3/2  3/2  -2   1     -31.27901756        25846.224     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107389       -21236.605    -1.000
   2   3s1/2  1/2  -1   2      -3.38107190        21236.605     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64830768        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830702         -990.011    -0.333
   2   3p1/2 -1/2   1   5      -1.69647622        -5193.157     0.333
   2   3p3/2  1/2  -2   2      -1.64830637          989.943     0.333
   2   3p1/2  1/2   1   2      -1.69647688         5193.225    -0.333
   2   3p3/2  3/2  -2   2      -1.64830571         2969.931     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    -392.04224860     -2023733.446    -0.991
   3   1s1/2  1/2  -1   1    -392.04224858      2023733.447     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99783032      -180157.969    -0.998
   3   2s1/2  1/2  -1   2     -42.99782578       180157.994     0.998
                                                      0.025    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186467       -30276.049    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186348       -10092.075    -0.333
   3   2p1/2 -1/2   1   5     -36.12215347       -53013.335     0.332
   3   2p3/2  1/2  -2   6     -35.60186229        10091.959     0.333
   3   2p1/2  1/2   1   2     -36.12215464        53013.447    -0.332
   3   2p3/2  3/2  -2   2     -35.60186110        30276.053     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94302371       -25399.042    -1.000
   3   3s1/2  1/2  -1   3      -3.94301191        25399.034     1.000
                                                     -0.008     0.000

   3   3p3/2 -3/2  -2  14      -2.02489957        -3601.918    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489572        -1200.829    -0.333
   3   3p1/2 -1/2   1   5      -2.08637718        -6326.499     0.333
   3   3p3/2  1/2  -2   3      -2.02489187         1200.449     0.333
   3   3p1/2  1/2   1   3      -2.08638104         6326.881    -0.333
   3   3p3/2  3/2  -2   3      -2.02488802         3601.917     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:  0.00000003

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21097322     -2312160.713    -0.990
   4   1s1/2  1/2  -1   1    -430.21097321      2312160.712     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.05588138      -209109.694    -0.998
   4   2s1/2  1/2  -1   2     -48.05588314       209109.684     0.998
                                                     -0.010     0.000

   4   2p3/2 -3/2  -2   9     -40.11054316       -35186.675    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054362       -11728.870    -0.333
   4   2p1/2 -1/2   1   5     -40.74413977       -61883.367     0.332
   4   2p3/2  1/2  -2   2     -40.11054408        11728.913     0.333
   4   2p1/2  1/2   1   2     -40.74413933        61883.326    -0.332
   4   2p3/2  3/2  -2   2     -40.11054454        35186.673     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49479980       -29945.300    -1.000
   4   3s1/2  1/2  -1   2      -4.49480366        29945.307     1.000
                                                      0.007    -0.000

   4   3p3/2 -3/2  -2  14      -2.38751361        -4285.864    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751483        -1428.564    -0.333
   4   3p1/2 -1/2   1   5      -2.46425642        -7564.838     0.333
   4   3p3/2  1/2  -2   2      -2.38751605         1428.679     0.333
   4   3p1/2  1/2   1   2      -2.46425519         7564.721    -0.333
   4   3p3/2  3/2  -2   2      -2.38751728         4285.865     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    -109.39919095      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919090       345273.550     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933980       -23344.556    -1.000
   5   2s1/2  1/2  -1   2      -6.75933972        23344.557     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019343        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019340        -1181.890    -0.333
   5   2p1/2 -1/2   1   6      -4.00253319        -6008.178     0.333
   5   2p3/2  1/2  -2   6      -3.97019337         1181.884     0.333
   5   2p1/2  1/2   1   2      -4.00253322         6008.184    -0.333
   5   2p3/2  3/2  -2   1      -3.97019333         3545.662     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    -355.63808389     -1761354.547    -0.992
   6   1s1/2  1/2  -1   1    -355.63808386      1761354.547     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981514      -154129.235    -0.999
   6   2s1/2  1/2  -1   2     -38.14981435       154129.239     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.28254650       -25846.147    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254629        -8615.393    -0.333
   6   2p1/2 -1/2   1   5     -31.70554050       -45067.520     0.332
   6   2p3/2  1/2  -2   2     -31.28254608         8615.371     0.333
   6   2p1/2  1/2   1   2     -31.70554071        45067.541    -0.332
   6   2p3/2  3/2  -2   1     -31.28254586        25846.148     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38374983       -21241.455    -1.000
   6   3s1/2  1/2  -1   2      -3.38374744        21241.455     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.65073323        -2971.043    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073244         -990.389    -0.333
   6   3p1/2 -1/2   1   5      -1.69892420        -5195.046     0.333
   6   3p3/2  1/2  -2   2      -1.65073165          990.306     0.333
   6   3p1/2  1/2   1   2      -1.69892499         5195.129    -0.333
   6   3p3/2  3/2  -2   2      -1.65073085         2971.043     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:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04542745     -2023733.479    -0.991
   7   1s1/2  1/2  -1   1    -392.04542742      2023733.479     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.00109651      -180157.999    -0.998
   7   2s1/2  1/2  -1   2     -43.00109585       180158.002     0.998
                                                      0.003    -0.000

   7   2p3/2 -3/2  -2   9     -35.60512023       -30276.032    -0.998
   7   2p3/2 -1/2  -2   3     -35.60512006       -10092.019    -0.333
   7   2p1/2 -1/2   1   5     -36.12541063       -53013.347     0.332
   7   2p3/2  1/2  -2   2     -35.60511988        10092.002     0.333
   7   2p1/2  1/2   1   2     -36.12541080        53013.364    -0.332
   7   2p3/2  3/2  -2   1     -35.60511971        30276.032     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94569625       -25402.747    -1.000
   7   3s1/2  1/2  -1   2      -3.94569453        25402.746     1.000
                                                     -0.001     0.000

   7   3p3/2 -3/2  -2  14      -2.02739640        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739583        -1200.967    -0.333
   7   3p1/2 -1/2   1   5      -2.08889901        -6328.191     0.333
   7   3p3/2  1/2  -2   2      -2.02739526         1200.911     0.333
   7   3p1/2  1/2   1   2      -2.08889958         6328.247    -0.333
   7   3p3/2  3/2  -2   2      -2.02739469         3602.816     1.000
                                                     -0.000     0.000

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


          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    -430.21308445     -2312161.080    -0.990
   8   1s1/2  1/2  -1   1    -430.21308453      2312161.077     0.990
                                                     -0.003     0.000

   8   2s1/2 -1/2  -1   7     -48.05786841      -209109.905    -0.998
   8   2s1/2  1/2  -1   2     -48.05788485       209109.814     0.998
                                                     -0.092     0.000

   8   2p3/2 -3/2  -2   9     -40.11253978       -35186.723    -0.998
   8   2p3/2 -1/2  -2   3     -40.11254407       -11728.705    -0.333
   8   2p1/2 -1/2   1   5     -40.74614487       -61883.611     0.332
   8   2p3/2  1/2  -2   7     -40.11254836        11729.105     0.333
   8   2p1/2  1/2   1   2     -40.74614067        61883.227    -0.332
   8   2p3/2  3/2  -2   2     -40.11255265        35186.708     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49653221       -29947.281    -1.000
   8   3s1/2  1/2  -1   3      -4.49657053        29947.323     1.000
                                                      0.042    -0.000

   8   3p3/2 -3/2  -2  14      -2.38914661        -4286.388    -1.000
   8   3p3/2 -1/2  -2   3      -2.38915899        -1428.214    -0.334
   8   3p1/2 -1/2   1   5      -2.46592325        -7566.260     0.333
   8   3p3/2  1/2  -2   3      -2.38917137         1429.382     0.333
   8   3p1/2  1/2   1   3      -2.46591081         7565.083    -0.333
   8   3p3/2  3/2  -2   3      -2.38918376         4286.397     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: -0.00000004


 *******************************************************************************
                                <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       -0.0318342682
                  INT       -0.0318342682     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002781
                  INT       -0.0000002781     RAT   0.9999999999
 IT   1  orbital  DNS        0.0000000003
                  INT        0.0000000003     RAT   1.0000000672
 IT   2  charge   DNS       -0.0392962432
                  INT       -0.0392962432     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000009334
                  INT       -0.0000009334     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001821
                  INT       -0.0000001821     RAT   0.9999999999
 IT   3  charge   DNS       -0.0197932707
                  INT       -0.0197932707     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000064879
                  INT       -0.0000064879     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001265
                  INT        0.0000001265     RAT   0.9999999999
 IT   4  charge   DNS        0.0014221846
                  INT        0.0014221846     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000048377
                  INT       -0.0000048377     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000525
                  INT        0.0000000525     RAT   0.9999999983
 IT   5  charge   DNS       -0.0320007300
                  INT       -0.0320007300     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002201
                  INT       -0.0000002201     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000060
                  INT       -0.0000000060     RAT   1.0000000032
 IT   6  charge   DNS       -0.0420107326
                  INT       -0.0420107326     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000020817
                  INT       -0.0000020817     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000121
                  INT       -0.0000000121     RAT   0.9999999985
 IT   7  charge   DNS       -0.0251659083
                  INT       -0.0251659083     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000010212
                  INT       -0.0000010212     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000907
                  INT       -0.0000000907     RAT   0.9999999996
 IT   8  charge   DNS       -0.0039389537
                  INT       -0.0039389537     RAT   1.0000000000
 IT   8  spin     DNS        0.0000103422
                  INT        0.0000103422     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000002329
                  INT       -0.0000002329     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000004175
 <SCF>:     TOTDOSEF    33.7342886987  TOTDOSEFX   33.7342886987

 <CHRDNS>:  TOTNOS       9.0000004175  DQ           0.0000004175
 <CHRDNS>:  TOTDOS      33.7342886987  TOTDOSX     33.7342886987


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000042 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69784425


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3863   0.0605   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884   -0.0000  -0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         1.28203275 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7370   0.6866   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0007  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0008  -0.0000   0.00004 -0.00000    -0.01 v+c   -0.00
 E_band         2.19093389 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.02
  p    2.5968   0.7500   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6439   3.5881   -0.0005  -0.0002   0.00002  0.00000     0.00 cor    0.02
  f    0.3968   0.0639   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0006  -0.0002   0.00002  0.00000    -0.02 v+c    0.00
 E_band         2.83924428 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    2.5595   0.7869   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   19.9872   4.6037   -0.0003  -0.0000   0.00004 -0.00000    -0.00 cor   -0.00
  f    0.3813   0.0610   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846   -0.0004  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.01
 E_band         3.48417454 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000  -0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0000  -0.0000  -0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27901995 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.6450   0.6959   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.5034   2.5954    0.0003  -0.0000  -0.00000  0.00000     0.00 cor    0.00
  f    0.4141   0.0674   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0002  -0.0000  -0.00000  0.00000    -0.01 v+c   -0.00
 E_band         2.18370656 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5155   0.7582   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   18.4383   3.5874    0.0005  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3975   0.0643   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0005  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         2.83086695 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    2.4850   0.7937   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0006   0.0005   0.00021 -0.00001    -0.00 cor   -0.05
  f    0.3819   0.0614   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0007   0.0005   0.00022 -0.00001     0.02 v+c   -0.03
 E_band         3.47789040 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0001           -0.00000
 E_band         4.89185338 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384442003548     
 <SCF>:   QEL    21.910820543042142     
 <SCF>:   QEL    23.004044474222443     
 <SCF>:   QEL    24.084588151409363     
 <SCF>:   QEL    12.994824156539012     
 <SCF>:   QEL    21.917050922510853     
 <SCF>:   QEL    23.009827337204246     
 <SCF>:   QEL    24.090486891816106     

          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  12.98838  -0.01162  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404   0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  6.4496D-07     B =  2.6535D-06
     rms-error for type  2:  V =  5.1540D-07     B =  2.2853D-06
     rms-error for type  3:  V =  1.0236D-06     B =  6.8710D-06
     rms-error for type  4:  V =  1.2366D-06     B =  4.8504D-06
     rms-error for type  5:  V =  9.0195D-07     B =  2.7371D-06
     rms-error for type  6:  V =  3.9752D-07     B =  4.6847D-06
     rms-error for type  7:  V =  3.9212D-07     B =  2.7328D-06
     rms-error for type  8:  V =  7.3396D-07     B =  5.8218D-06
     iter.  80     average:  V =  1.2366D-06     B =  6.8710D-06

     execution time for last iteration        11.085 sec


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


 *******************************************************************************
  80 ERR 0.124E-05 0.687E-05 EF  0.69784 -0.00000 D  33.734 M   0.0001  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634817     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146256     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702014
          Ti     2  22   2  p  3/2     -31.279018     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042248     2     2    core     -
          V      3  23   2  s  1/2     -42.997828     2     4    core     -
          V      3  23   2  p  1/2     -36.122154
          V      3  23   2  p  3/2     -35.601863     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210972     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055882     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744139
          Cr     4  24   2  p  3/2     -40.110544     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638083     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149815     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705540
          Ti     6  22   2  p  3/2     -31.282546     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045427     2     2    core     -
          V      7  23   2  s  1/2     -43.001096     2     4    core     -
          V      7  23   2  p  1/2     -36.125411
          V      7  23   2  p  3/2     -35.605120     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027396     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213084     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057876     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746143
          Cr     8  24   2  p  3/2     -40.112546     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593531      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593522       345273.056     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692408       -23342.782    -1.000
   1   2s1/2  1/2  -1   2      -6.75692396        23342.782     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96775387        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775382        -1181.750    -0.333
   1   2p1/2 -1/2   1   6      -4.00008943        -6007.465     0.333
   1   2p3/2  1/2  -2   5      -3.96775377         1181.741     0.333
   1   2p1/2  1/2   1   2      -4.00008948         6007.473    -0.333
   1   2p3/2  3/2  -2   2      -3.96775373         3545.237     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    -355.63481732     -1761354.783    -0.992
   2   1s1/2  1/2  -1   1    -355.63481730      1761354.783     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14625604      -154129.380    -0.999
   2   2s1/2  1/2  -1   2     -38.14625536       154129.383     0.999
                                                      0.004    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901795       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901777        -8615.417    -0.333
   2   2p1/2 -1/2   1   5     -31.70201353       -45067.658     0.332
   2   2p3/2  1/2  -2   2     -31.27901759         8615.399     0.333
   2   2p1/2  1/2   1   2     -31.70201371        45067.676    -0.332
   2   2p3/2  3/2  -2   1     -31.27901740        25846.224     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107391       -21236.605    -1.000
   2   3s1/2  1/2  -1   2      -3.38107191        21236.605     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64830769        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830703         -990.011    -0.333
   2   3p1/2 -1/2   1   5      -1.69647623        -5193.157     0.333
   2   3p3/2  1/2  -2   2      -1.64830637          989.943     0.333
   2   3p1/2  1/2   1   2      -1.69647689         5193.225    -0.333
   2   3p3/2  3/2  -2   2      -1.64830571         2969.931     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:  0.00000002

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04224819     -2023733.446    -0.991
   3   1s1/2  1/2  -1   1    -392.04224816      2023733.446     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99783008      -180157.970    -0.998
   3   2s1/2  1/2  -1   2     -42.99782595       180157.993     0.998
                                                      0.023    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186443       -30276.049    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186335       -10092.070    -0.333
   3   2p1/2 -1/2   1   5     -36.12215345       -53013.340     0.332
   3   2p3/2  1/2  -2   6     -35.60186227        10091.964     0.333
   3   2p1/2  1/2   1   2     -36.12215451        53013.442    -0.332
   3   2p3/2  3/2  -2   2     -35.60186118        30276.053     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94302320       -25399.042    -1.000
   3   3s1/2  1/2  -1   3      -3.94301248        25399.034     1.000
                                                     -0.007     0.000

   3   3p3/2 -3/2  -2  14      -2.02489906        -3601.918    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489557        -1200.812    -0.333
   3   3p1/2 -1/2   1   5      -2.08637738        -6326.517     0.333
   3   3p3/2  1/2  -2   3      -2.02489207         1200.467     0.333
   3   3p1/2  1/2   1   3      -2.08638089         6326.864    -0.333
   3   3p3/2  3/2  -2   3      -2.02488857         3601.917     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.016
  *********************************************************


          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    -430.21097235     -2312160.712    -0.990
   4   1s1/2  1/2  -1   1    -430.21097235      2312160.711     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.05588107      -209109.694    -0.998
   4   2s1/2  1/2  -1   2     -48.05588309       209109.682     0.998
                                                     -0.011     0.000

   4   2p3/2 -3/2  -2   9     -40.11054281       -35186.675    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054333       -11728.867    -0.333
   4   2p1/2 -1/2   1   5     -40.74413955       -61883.370     0.332
   4   2p3/2  1/2  -2   2     -40.11054386        11728.916     0.333
   4   2p1/2  1/2   1   2     -40.74413903        61883.323    -0.332
   4   2p3/2  3/2  -2   2     -40.11054439        35186.673     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49479948       -29945.300    -1.000
   4   3s1/2  1/2  -1   2      -4.49480400        29945.307     1.000
                                                      0.007    -0.000

   4   3p3/2 -3/2  -2  14      -2.38751330        -4285.864    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751473        -1428.554    -0.333
   4   3p1/2 -1/2   1   5      -2.46425654        -7564.848     0.333
   4   3p3/2  1/2  -2   2      -2.38751617         1428.689     0.333
   4   3p1/2  1/2   1   2      -2.46425509         7564.711    -0.333
   4   3p3/2  3/2  -2   2      -2.38751760         4285.865     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    -109.39919115      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919110       345273.550     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933984       -23344.557    -1.000
   5   2s1/2  1/2  -1   2      -6.75933977        23344.557     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019347        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019344        -1181.890    -0.333
   5   2p1/2 -1/2   1   6      -4.00253324        -6008.179     0.333
   5   2p3/2  1/2  -2   6      -3.97019341         1181.884     0.333
   5   2p1/2  1/2   1   2      -4.00253327         6008.184    -0.333
   5   2p3/2  3/2  -2   1      -3.97019338         3545.662     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    -355.63808345     -1761354.546    -0.992
   6   1s1/2  1/2  -1   1    -355.63808343      1761354.546     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981504      -154129.234    -0.999
   6   2s1/2  1/2  -1   2     -38.14981425       154129.239     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.28254637       -25846.147    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254615        -8615.393    -0.333
   6   2p1/2 -1/2   1   5     -31.70554036       -45067.520     0.332
   6   2p3/2  1/2  -2   2     -31.28254594         8615.372     0.333
   6   2p1/2  1/2   1   2     -31.70554057        45067.541    -0.332
   6   2p3/2  3/2  -2   1     -31.28254573        25846.147     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38374983       -21241.455    -1.000
   6   3s1/2  1/2  -1   2      -3.38374746        21241.455     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.65073324        -2971.043    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073245         -990.389    -0.333
   6   3p1/2 -1/2   1   5      -1.69892421        -5195.046     0.333
   6   3p3/2  1/2  -2   2      -1.65073166          990.307     0.333
   6   3p1/2  1/2   1   2      -1.69892500         5195.128    -0.333
   6   3p3/2  3/2  -2   2      -1.65073087         2971.043     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:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04542703     -2023733.478    -0.991
   7   1s1/2  1/2  -1   1    -392.04542700      2023733.478     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.00109649      -180157.998    -0.998
   7   2s1/2  1/2  -1   2     -43.00109575       180158.002     0.998
                                                      0.004    -0.000

   7   2p3/2 -3/2  -2   9     -35.60512017       -30276.032    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511997       -10092.020    -0.333
   7   2p1/2 -1/2   1   5     -36.12541052       -53013.346     0.332
   7   2p3/2  1/2  -2   2     -35.60511978        10092.001     0.333
   7   2p1/2  1/2   1   2     -36.12541071        53013.365    -0.332
   7   2p3/2  3/2  -2   1     -35.60511958        30276.032     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94569638       -25402.747    -1.000
   7   3s1/2  1/2  -1   2      -3.94569445        25402.746     1.000
                                                     -0.001     0.000

   7   3p3/2 -3/2  -2  14      -2.02739652        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739588        -1200.970    -0.333
   7   3p1/2 -1/2   1   5      -2.08889900        -6328.187     0.333
   7   3p3/2  1/2  -2   2      -2.02739525         1200.907     0.333
   7   3p1/2  1/2   1   2      -2.08889964         6328.251    -0.333
   7   3p3/2  3/2  -2   2      -2.02739461         3602.816     1.000
                                                     -0.000     0.000

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


          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    -430.21308364     -2312161.078    -0.990
   8   1s1/2  1/2  -1   1    -430.21308371      2312161.076     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05786901      -209109.900    -0.998
   8   2s1/2  1/2  -1   2     -48.05788396       209109.817     0.998
                                                     -0.083     0.000

   8   2p3/2 -3/2  -2   9     -40.11254014       -35186.722    -0.998
   8   2p3/2 -1/2  -2   3     -40.11254405       -11728.723    -0.333
   8   2p1/2 -1/2   1   5     -40.74614446       -61883.593     0.332
   8   2p3/2  1/2  -2   7     -40.11254795        11729.087     0.333
   8   2p1/2  1/2   1   2     -40.74614064        61883.244    -0.332
   8   2p3/2  3/2  -2   2     -40.11255185        35186.708     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49653396       -29947.283    -1.000
   8   3s1/2  1/2  -1   3      -4.49656881        29947.321     1.000
                                                      0.038    -0.000

   8   3p3/2 -3/2  -2  14      -2.38914829        -4286.388    -1.000
   8   3p3/2 -1/2  -2   3      -2.38915956        -1428.267    -0.334
   8   3p1/2 -1/2   1   5      -2.46592270        -7566.207     0.333
   8   3p3/2  1/2  -2   3      -2.38917082         1429.329     0.333
   8   3p1/2  1/2   1   3      -2.46591138         7565.136    -0.333
   8   3p3/2  3/2  -2   3      -2.38918209         4286.397     1.000
                                                     -0.000    -0.000

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


          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       -0.0318342681
                  INT       -0.0318342681     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002580
                  INT       -0.0000002580     RAT   1.0000000000
 IT   2  charge   DNS       -0.0392962415
                  INT       -0.0392962415     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000009417
                  INT       -0.0000009417     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001638
                  INT       -0.0000001638     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932712
                  INT       -0.0197932712     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000059005
                  INT       -0.0000059005     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001117
                  INT        0.0000001117     RAT   0.9999999998
 IT   4  charge   DNS        0.0014221851
                  INT        0.0014221851     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000041260
                  INT       -0.0000041260     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000442
                  INT        0.0000000442     RAT   0.9999999990
 IT   5  charge   DNS       -0.0320007301
                  INT       -0.0320007301     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002069
                  INT       -0.0000002069     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000056
                  INT       -0.0000000056     RAT   1.0000000046
 IT   6  charge   DNS       -0.0420107318
                  INT       -0.0420107318     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000019462
                  INT       -0.0000019462     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000140
                  INT       -0.0000000140     RAT   1.0000000007
 IT   7  charge   DNS       -0.0251659083
                  INT       -0.0251659083     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000011101
                  INT       -0.0000011101     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000782
                  INT       -0.0000000782     RAT   0.9999999997
 IT   8  charge   DNS       -0.0039389533
                  INT       -0.0039389533     RAT   1.0000000000
 IT   8  spin     DNS        0.0000092613
                  INT        0.0000092613     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000002098
                  INT       -0.0000002098     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000005174
 <SCF>:     TOTDOSEF    33.7342892701  TOTDOSEFX   33.7342892701

 <CHRDNS>:  TOTNOS       9.0000005174  DQ           0.0000005174
 <CHRDNS>:  TOTDOS      33.7342892701  TOTDOSX     33.7342892701


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000052 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.69784424


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3863   0.0605   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884   -0.0000  -0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         1.28203271 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7370   0.6866   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0007  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0007  -0.0000   0.00004 -0.00000    -0.01 v+c   -0.00
 E_band         2.19093384 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.02
  p    2.5968   0.7500   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6439   3.5881   -0.0005  -0.0001   0.00002  0.00000     0.00 cor    0.02
  f    0.3968   0.0639   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0005  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.83924420 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    2.5595   0.7869   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   19.9872   4.6037   -0.0003   0.0000   0.00004 -0.00000    -0.00 cor   -0.00
  f    0.3813   0.0610   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846   -0.0004   0.0000   0.00004 -0.00000    -0.00 v+c   -0.01
 E_band         3.48417449 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000  -0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0000  -0.0000  -0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27901991 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.6450   0.6959   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.5034   2.5954    0.0002  -0.0000  -0.00000  0.00000     0.00 cor    0.00
  f    0.4141   0.0674   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0002  -0.0000  -0.00000  0.00000    -0.01 v+c   -0.00
 E_band         2.18370651 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5155   0.7582   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   18.4383   3.5874    0.0005  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3975   0.0643   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0004  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         2.83086690 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.05
  p    2.4850   0.7937   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0006   0.0004   0.00020 -0.00001    -0.00 cor   -0.05
  f    0.3819   0.0614   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0006   0.0004   0.00020 -0.00001     0.02 v+c   -0.03
 E_band         3.47789033 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0000           -0.00000
 E_band         4.89185328 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384437013394     
 <SCF>:   QEL    21.910820545212800     
 <SCF>:   QEL    23.004044412317175     
 <SCF>:   QEL    24.084588184999852     
 <SCF>:   QEL    12.994824200324446     
 <SCF>:   QEL    21.917050932303258     
 <SCF>:   QEL    23.009827330300300     
 <SCF>:   QEL    24.090486878814932     

          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  12.98838  -0.01162  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  7.7147D-07     B =  2.4362D-06
     rms-error for type  2:  V =  3.3506D-07     B =  2.6565D-06
     rms-error for type  3:  V =  1.8514D-06     B =  6.3874D-06
     rms-error for type  4:  V =  1.6832D-06     B =  4.5873D-06
     rms-error for type  5:  V =  7.5682D-07     B =  2.4897D-06
     rms-error for type  6:  V =  3.1508D-07     B =  4.8446D-06
     rms-error for type  7:  V =  5.0860D-07     B =  2.7841D-06
     rms-error for type  8:  V =  3.8650D-07     B =  5.4604D-06
     iter.  81     average:  V =  1.8514D-06     B =  6.3874D-06

     execution time for last iteration        11.106 sec


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


 *******************************************************************************
  81 ERR 0.185E-05 0.639E-05 EF  0.69784 -0.00000 D  33.734 M   0.0000  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634817     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146256     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702014
          Ti     2  22   2  p  3/2     -31.279018     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042248     2     2    core     -
          V      3  23   2  s  1/2     -42.997828     2     4    core     -
          V      3  23   2  p  1/2     -36.122154
          V      3  23   2  p  3/2     -35.601863     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210972     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055882     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744139
          Cr     4  24   2  p  3/2     -40.110544     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638083     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149815     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705540
          Ti     6  22   2  p  3/2     -31.282546     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045427     2     2    core     -
          V      7  23   2  s  1/2     -43.001096     2     4    core     -
          V      7  23   2  p  1/2     -36.125411
          V      7  23   2  p  3/2     -35.605120     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027396     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213084     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057876     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746142
          Cr     8  24   2  p  3/2     -40.112546     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593530      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593521       345273.056     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692407       -23342.782    -1.000
   1   2s1/2  1/2  -1   2      -6.75692396        23342.782     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96775386        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775381        -1181.750    -0.333
   1   2p1/2 -1/2   1   6      -4.00008942        -6007.465     0.333
   1   2p3/2  1/2  -2   5      -3.96775377         1181.742     0.333
   1   2p1/2  1/2   1   2      -4.00008947         6007.473    -0.333
   1   2p3/2  3/2  -2   2      -3.96775372         3545.237     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    -355.63481725     -1761354.783    -0.992
   2   1s1/2  1/2  -1   1    -355.63481724      1761354.783     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14625601      -154129.380    -0.999
   2   2s1/2  1/2  -1   2     -38.14625534       154129.383     0.999
                                                      0.004    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901792       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901774        -8615.417    -0.333
   2   2p1/2 -1/2   1   5     -31.70201351       -45067.658     0.332
   2   2p3/2  1/2  -2   2     -31.27901756         8615.399     0.333
   2   2p1/2  1/2   1   2     -31.70201368        45067.676    -0.332
   2   2p3/2  3/2  -2   1     -31.27901738        25846.224     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107389       -21236.605    -1.000
   2   3s1/2  1/2  -1   2      -3.38107191        21236.605     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64830768        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830703         -990.011    -0.333
   2   3p1/2 -1/2   1   5      -1.69647623        -5193.157     0.333
   2   3p3/2  1/2  -2   2      -1.64830637          989.943     0.333
   2   3p1/2  1/2   1   2      -1.69647688         5193.225    -0.333
   2   3p3/2  3/2  -2   2      -1.64830572         2969.931     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    -392.04224811     -2023733.446    -0.991
   3   1s1/2  1/2  -1   1    -392.04224809      2023733.446     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99783002      -180157.970    -0.998
   3   2s1/2  1/2  -1   2     -42.99782593       180157.992     0.998
                                                      0.023    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186438       -30276.049    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186330       -10092.069    -0.333
   3   2p1/2 -1/2   1   5     -36.12215341       -53013.340     0.332
   3   2p3/2  1/2  -2   6     -35.60186223        10091.965     0.333
   3   2p1/2  1/2   1   2     -36.12215446        53013.441    -0.332
   3   2p3/2  3/2  -2   2     -35.60186116        30276.053     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94302315       -25399.042    -1.000
   3   3s1/2  1/2  -1   3      -3.94301252        25399.034     1.000
                                                     -0.007     0.000

   3   3p3/2 -3/2  -2  14      -2.02489902        -3601.918    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489555        -1200.811    -0.333
   3   3p1/2 -1/2   1   5      -2.08637739        -6326.518     0.333
   3   3p3/2  1/2  -2   3      -2.02489208         1200.468     0.333
   3   3p1/2  1/2   1   3      -2.08638087         6326.862    -0.333
   3   3p3/2  3/2  -2   3      -2.02488861         3601.917     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.016
  *********************************************************


          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    -430.21097224     -2312160.712    -0.990
   4   1s1/2  1/2  -1   1    -430.21097223      2312160.711     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.05588106      -209109.693    -0.998
   4   2s1/2  1/2  -1   2     -48.05588300       209109.682     0.998
                                                     -0.011     0.000

   4   2p3/2 -3/2  -2   9     -40.11054278       -35186.675    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054329       -11728.868    -0.333
   4   2p1/2 -1/2   1   5     -40.74413948       -61883.369     0.332
   4   2p3/2  1/2  -2   2     -40.11054379        11728.915     0.333
   4   2p1/2  1/2   1   2     -40.74413898        61883.324    -0.332
   4   2p3/2  3/2  -2   2     -40.11054430        35186.673     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49479956       -29945.300    -1.000
   4   3s1/2  1/2  -1   2      -4.49480389        29945.307     1.000
                                                      0.007    -0.000

   4   3p3/2 -3/2  -2  14      -2.38751337        -4285.864    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751475        -1428.557    -0.333
   4   3p1/2 -1/2   1   5      -2.46425650        -7564.845     0.333
   4   3p3/2  1/2  -2   2      -2.38751613         1428.686     0.333
   4   3p1/2  1/2   1   2      -2.46425511         7564.714    -0.333
   4   3p3/2  3/2  -2   2      -2.38751750         4285.865     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    -109.39919115      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919110       345273.550     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933984       -23344.557    -1.000
   5   2s1/2  1/2  -1   2      -6.75933977        23344.557     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019347        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019344        -1181.890    -0.333
   5   2p1/2 -1/2   1   6      -4.00253323        -6008.179     0.333
   5   2p3/2  1/2  -2   6      -3.97019341         1181.885     0.333
   5   2p1/2  1/2   1   2      -4.00253326         6008.184    -0.333
   5   2p3/2  3/2  -2   1      -3.97019338         3545.662     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    -355.63808340     -1761354.546    -0.992
   6   1s1/2  1/2  -1   1    -355.63808337      1761354.546     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981501      -154129.234    -0.999
   6   2s1/2  1/2  -1   2     -38.14981423       154129.239     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.28254633       -25846.147    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254612        -8615.393    -0.333
   6   2p1/2 -1/2   1   5     -31.70554033       -45067.520     0.332
   6   2p3/2  1/2  -2   2     -31.28254592         8615.372     0.333
   6   2p1/2  1/2   1   2     -31.70554054        45067.541    -0.332
   6   2p3/2  3/2  -2   1     -31.28254571        25846.147     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38374981       -21241.455    -1.000
   6   3s1/2  1/2  -1   2      -3.38374748        21241.455     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.65073322        -2971.043    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073244         -990.388    -0.333
   6   3p1/2 -1/2   1   5      -1.69892422        -5195.047     0.333
   6   3p3/2  1/2  -2   2      -1.65073167          990.307     0.333
   6   3p1/2  1/2   1   2      -1.69892499         5195.128    -0.333
   6   3p3/2  3/2  -2   2      -1.65073089         2971.043     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:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04542695     -2023733.478    -0.991
   7   1s1/2  1/2  -1   1    -392.04542693      2023733.478     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.00109645      -180157.998    -0.998
   7   2s1/2  1/2  -1   2     -43.00109572       180158.002     0.998
                                                      0.004    -0.000

   7   2p3/2 -3/2  -2   9     -35.60512013       -30276.032    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511993       -10092.020    -0.333
   7   2p1/2 -1/2   1   5     -36.12541048       -53013.346     0.332
   7   2p3/2  1/2  -2   2     -35.60511974        10092.001     0.333
   7   2p1/2  1/2   1   2     -36.12541067        53013.365    -0.332
   7   2p3/2  3/2  -2   1     -35.60511955        30276.032     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94569636       -25402.747    -1.000
   7   3s1/2  1/2  -1   2      -3.94569445        25402.746     1.000
                                                     -0.001     0.000

   7   3p3/2 -3/2  -2  14      -2.02739650        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739587        -1200.970    -0.333
   7   3p1/2 -1/2   1   5      -2.08889899        -6328.188     0.333
   7   3p3/2  1/2  -2   2      -2.02739524         1200.908     0.333
   7   3p1/2  1/2   1   2      -2.08889963         6328.250    -0.333
   7   3p3/2  3/2  -2   2      -2.02739461         3602.816     1.000
                                                     -0.000     0.000

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


          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    -430.21308352     -2312161.078    -0.990
   8   1s1/2  1/2  -1   1    -430.21308359      2312161.076     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05786900      -209109.900    -0.998
   8   2s1/2  1/2  -1   2     -48.05788386       209109.817     0.998
                                                     -0.083     0.000

   8   2p3/2 -3/2  -2   9     -40.11254012       -35186.722    -0.998
   8   2p3/2 -1/2  -2   3     -40.11254400       -11728.725    -0.333
   8   2p1/2 -1/2   1   5     -40.74614439       -61883.592     0.332
   8   2p3/2  1/2  -2   7     -40.11254788        11729.086     0.333
   8   2p1/2  1/2   1   2     -40.74614060        61883.245    -0.332
   8   2p3/2  3/2  -2   2     -40.11255176        35186.708     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49653406       -29947.283    -1.000
   8   3s1/2  1/2  -1   3      -4.49656869        29947.321     1.000
                                                      0.038    -0.000

   8   3p3/2 -3/2  -2  14      -2.38914839        -4286.388    -1.000
   8   3p3/2 -1/2  -2   3      -2.38915958        -1428.270    -0.334
   8   3p1/2 -1/2   1   5      -2.46592265        -7566.204     0.333
   8   3p3/2  1/2  -2   3      -2.38917078         1429.326     0.333
   8   3p1/2  1/2   1   3      -2.46591140         7565.140    -0.333
   8   3p3/2  3/2  -2   3      -2.38918198         4286.397     1.000
                                                     -0.000    -0.000

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


          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       -0.0318342666
                  INT       -0.0318342666     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002557
                  INT       -0.0000002557     RAT   1.0000000000
 IT   2  charge   DNS       -0.0392962507
                  INT       -0.0392962507     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000009284
                  INT       -0.0000009284     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001628
                  INT       -0.0000001628     RAT   1.0000000002
 IT   3  charge   DNS       -0.0197932746
                  INT       -0.0197932746     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000058588
                  INT       -0.0000058588     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001112
                  INT        0.0000001112     RAT   1.0000000000
 IT   4  charge   DNS        0.0014221852
                  INT        0.0014221852     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000041389
                  INT       -0.0000041389     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000446
                  INT        0.0000000446     RAT   0.9999999990
 IT   5  charge   DNS       -0.0320007288
                  INT       -0.0320007288     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002048
                  INT       -0.0000002048     RAT   1.0000000002
 IT   5  orbital  DNS       -0.0000000056
                  INT       -0.0000000056     RAT   1.0000000131
 IT   6  charge   DNS       -0.0420107377
                  INT       -0.0420107377     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000019265
                  INT       -0.0000019265     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000135
                  INT       -0.0000000135     RAT   0.9999999995
 IT   7  charge   DNS       -0.0251659107
                  INT       -0.0251659107     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000010865
                  INT       -0.0000010865     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000779
                  INT       -0.0000000779     RAT   0.9999999995
 IT   8  charge   DNS       -0.0039389506
                  INT       -0.0039389506     RAT   1.0000000000
 IT   8  spin     DNS        0.0000092260
                  INT        0.0000092260     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000002086
                  INT       -0.0000002086     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999065
 <SCF>:     TOTDOSEF    33.7342947812  TOTDOSEFX   33.7342947812

 <CHRDNS>:  TOTNOS       8.9999999065  DQ          -0.0000000935
 <CHRDNS>:  TOTDOS      33.7342947812  TOTDOSX     33.7342947812


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

 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    0.69784424


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3863   0.0605   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884   -0.0000  -0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         1.28203272 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7370   0.6866   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0007  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0007  -0.0000   0.00004 -0.00000    -0.01 v+c   -0.00
 E_band         2.19093387 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.02
  p    2.5968   0.7500   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6439   3.5881   -0.0005  -0.0001   0.00002  0.00000     0.00 cor    0.02
  f    0.3968   0.0639   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0005  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.83924426 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    2.5595   0.7869   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   19.9872   4.6037   -0.0003   0.0000   0.00004 -0.00000    -0.00 cor   -0.00
  f    0.3813   0.0610   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846   -0.0004   0.0000   0.00004 -0.00000    -0.00 v+c   -0.01
 E_band         3.48417442 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000  -0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0000  -0.0000  -0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27901992 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.6450   0.6959   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.5034   2.5954    0.0002  -0.0000  -0.00000  0.00000     0.00 cor    0.00
  f    0.4141   0.0674   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0002  -0.0000  -0.00000  0.00000    -0.01 v+c   -0.00
 E_band         2.18370654 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5155   0.7582   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   18.4383   3.5874    0.0005  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3975   0.0643   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0004  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         2.83086692 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.05
  p    2.4850   0.7937   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0006   0.0004   0.00020 -0.00000    -0.00 cor   -0.05
  f    0.3819   0.0614   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0006   0.0004   0.00020 -0.00001     0.02 v+c   -0.03
 E_band         3.47789032 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0000           -0.00000
 E_band         4.89185330 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384443230176     
 <SCF>:   QEL    21.910820576787479     
 <SCF>:   QEL    23.004044511929159     
 <SCF>:   QEL    24.084588026268932     
 <SCF>:   QEL    12.994824208645058     
 <SCF>:   QEL    21.917050968805341     
 <SCF>:   QEL    23.009827352480162     
 <SCF>:   QEL    24.090486835773152     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918   0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  7.9293D-07     B =  2.3608D-06
     rms-error for type  2:  V =  4.4770D-07     B =  2.6252D-06
     rms-error for type  3:  V =  5.8068D-07     B =  6.3140D-06
     rms-error for type  4:  V =  5.0051D-07     B =  4.5348D-06
     rms-error for type  5:  V =  7.2853D-07     B =  2.4163D-06
     rms-error for type  6:  V =  4.5122D-07     B =  4.7565D-06
     rms-error for type  7:  V =  3.4549D-07     B =  2.7649D-06
     rms-error for type  8:  V =  4.7662D-07     B =  5.4414D-06
     iter.  82     average:  V =  7.9293D-07     B =  6.3140D-06

     execution time for last iteration        11.087 sec


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


 *******************************************************************************
  82 ERR 0.793E-06 0.631E-05 EF  0.69784  0.00000 D  33.734 M   0.0000  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634817     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146256     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702014
          Ti     2  22   2  p  3/2     -31.279018     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042248     2     2    core     -
          V      3  23   2  s  1/2     -42.997828     2     4    core     -
          V      3  23   2  p  1/2     -36.122154
          V      3  23   2  p  3/2     -35.601863     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210972     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055882     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744139
          Cr     4  24   2  p  3/2     -40.110543     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638083     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149815     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705540
          Ti     6  22   2  p  3/2     -31.282546     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045427     2     2    core     -
          V      7  23   2  s  1/2     -43.001096     2     4    core     -
          V      7  23   2  p  1/2     -36.125411
          V      7  23   2  p  3/2     -35.605120     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027396     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213083     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057876     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746142
          Cr     8  24   2  p  3/2     -40.112546     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593529      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593520       345273.056     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692406       -23342.782    -1.000
   1   2s1/2  1/2  -1   2      -6.75692395        23342.782     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96775385        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775381        -1181.750    -0.333
   1   2p1/2 -1/2   1   6      -4.00008942        -6007.465     0.333
   1   2p3/2  1/2  -2   6      -3.96775376         1181.742     0.333
   1   2p1/2  1/2   1   2      -4.00008946         6007.473    -0.333
   1   2p3/2  3/2  -2   2      -3.96775372         3545.237     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    -355.63481718     -1761354.783    -0.992
   2   1s1/2  1/2  -1   1    -355.63481716      1761354.783     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14625598      -154129.379    -0.999
   2   2s1/2  1/2  -1   2     -38.14625531       154129.383     0.999
                                                      0.004    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901788       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901770        -8615.417    -0.333
   2   2p1/2 -1/2   1   5     -31.70201347       -45067.658     0.332
   2   2p3/2  1/2  -2   2     -31.27901752         8615.399     0.333
   2   2p1/2  1/2   1   2     -31.70201364        45067.676    -0.332
   2   2p3/2  3/2  -2   1     -31.27901734        25846.224     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107387       -21236.605    -1.000
   2   3s1/2  1/2  -1   2      -3.38107192        21236.605     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64830766        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830702         -990.010    -0.333
   2   3p1/2 -1/2   1   5      -1.69647622        -5193.157     0.333
   2   3p3/2  1/2  -2   2      -1.64830637          989.943     0.333
   2   3p1/2  1/2   1   2      -1.69647687         5193.224    -0.333
   2   3p3/2  3/2  -2   2      -1.64830573         2969.931     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    -392.04224801     -2023733.446    -0.991
   3   1s1/2  1/2  -1   1    -392.04224799      2023733.446     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782995      -180157.970    -0.998
   3   2s1/2  1/2  -1   2     -42.99782590       180157.992     0.998
                                                      0.022    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186431       -30276.049    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186324       -10092.069    -0.333
   3   2p1/2 -1/2   1   5     -36.12215336       -53013.341     0.332
   3   2p3/2  1/2  -2   6     -35.60186218        10091.965     0.333
   3   2p1/2  1/2   1   2     -36.12215440        53013.441    -0.332
   3   2p3/2  3/2  -2   2     -35.60186112        30276.053     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94302309       -25399.041    -1.000
   3   3s1/2  1/2  -1   3      -3.94301256        25399.034     1.000
                                                     -0.007     0.000

   3   3p3/2 -3/2  -2  14      -2.02489895        -3601.918    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489552        -1200.809    -0.333
   3   3p1/2 -1/2   1   5      -2.08637740        -6326.520     0.333
   3   3p3/2  1/2  -2   3      -2.02489209         1200.470     0.333
   3   3p1/2  1/2   1   3      -2.08638084         6326.861    -0.333
   3   3p3/2  3/2  -2   3      -2.02488865         3601.917     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.016
  *********************************************************


          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    -430.21097213     -2312160.711    -0.990
   4   1s1/2  1/2  -1   1    -430.21097212      2312160.711     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.05588107      -209109.693    -0.998
   4   2s1/2  1/2  -1   2     -48.05588291       209109.682     0.998
                                                     -0.010     0.000

   4   2p3/2 -3/2  -2   9     -40.11054278       -35186.675    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054326       -11728.869    -0.333
   4   2p1/2 -1/2   1   5     -40.74413942       -61883.368     0.332
   4   2p3/2  1/2  -2   2     -40.11054374        11728.914     0.333
   4   2p1/2  1/2   1   2     -40.74413895        61883.325    -0.332
   4   2p3/2  3/2  -2   2     -40.11054422        35186.673     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49479968       -29945.300    -1.000
   4   3s1/2  1/2  -1   2      -4.49480378        29945.307     1.000
                                                      0.007    -0.000

   4   3p3/2 -3/2  -2  14      -2.38751348        -4285.864    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751479        -1428.560    -0.333
   4   3p1/2 -1/2   1   5      -2.46425646        -7564.842     0.333
   4   3p3/2  1/2  -2   2      -2.38751609         1428.683     0.333
   4   3p1/2  1/2   1   2      -2.46425515         7564.717    -0.333
   4   3p3/2  3/2  -2   2      -2.38751740         4285.865     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    -109.39919114      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919109       345273.550     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933983       -23344.557    -1.000
   5   2s1/2  1/2  -1   2      -6.75933976        23344.557     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019346        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019343        -1181.890    -0.333
   5   2p1/2 -1/2   1   6      -4.00253323        -6008.179     0.333
   5   2p3/2  1/2  -2   6      -3.97019341         1181.885     0.333
   5   2p1/2  1/2   1   2      -4.00253326         6008.184    -0.333
   5   2p3/2  3/2  -2   1      -3.97019338         3545.662     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    -355.63808333     -1761354.546    -0.992
   6   1s1/2  1/2  -1   1    -355.63808330      1761354.546     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981497      -154129.234    -0.999
   6   2s1/2  1/2  -1   2     -38.14981421       154129.238     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.28254629       -25846.147    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254609        -8615.393    -0.333
   6   2p1/2 -1/2   1   5     -31.70554030       -45067.520     0.332
   6   2p3/2  1/2  -2   2     -31.28254588         8615.372     0.333
   6   2p1/2  1/2   1   2     -31.70554050        45067.540    -0.332
   6   2p3/2  3/2  -2   1     -31.28254568        25846.147     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38374978       -21241.455    -1.000
   6   3s1/2  1/2  -1   2      -3.38374749        21241.455     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.65073319        -2971.043    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073243         -990.387    -0.333
   6   3p1/2 -1/2   1   5      -1.69892422        -5195.048     0.333
   6   3p3/2  1/2  -2   2      -1.65073167          990.308     0.333
   6   3p1/2  1/2   1   2      -1.69892498         5195.127    -0.333
   6   3p3/2  3/2  -2   2      -1.65073091         2971.043     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:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04542687     -2023733.478    -0.991
   7   1s1/2  1/2  -1   1    -392.04542684      2023733.478     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.00109641      -180157.998    -0.998
   7   2s1/2  1/2  -1   2     -43.00109569       180158.002     0.998
                                                      0.004    -0.000

   7   2p3/2 -3/2  -2   9     -35.60512008       -30276.032    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511989       -10092.020    -0.333
   7   2p1/2 -1/2   1   5     -36.12541044       -53013.346     0.332
   7   2p3/2  1/2  -2   2     -35.60511970        10092.001     0.333
   7   2p1/2  1/2   1   2     -36.12541063        53013.364    -0.332
   7   2p3/2  3/2  -2   1     -35.60511951        30276.032     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94569634       -25402.747    -1.000
   7   3s1/2  1/2  -1   2      -3.94569446        25402.746     1.000
                                                     -0.001     0.000

   7   3p3/2 -3/2  -2  14      -2.02739648        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739586        -1200.969    -0.333
   7   3p1/2 -1/2   1   5      -2.08889899        -6328.188     0.333
   7   3p3/2  1/2  -2   2      -2.02739524         1200.908     0.333
   7   3p1/2  1/2   1   2      -2.08889961         6328.250    -0.333
   7   3p3/2  3/2  -2   2      -2.02739462         3602.816     1.000
                                                     -0.000     0.000

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


          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    -430.21308340     -2312161.078    -0.990
   8   1s1/2  1/2  -1   1    -430.21308346      2312161.076     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05786901      -209109.899    -0.998
   8   2s1/2  1/2  -1   2     -48.05788375       209109.817     0.998
                                                     -0.082     0.000

   8   2p3/2 -3/2  -2   9     -40.11254011       -35186.722    -0.998
   8   2p3/2 -1/2  -2   3     -40.11254396       -11728.726    -0.333
   8   2p1/2 -1/2   1   5     -40.74614432       -61883.591     0.332
   8   2p3/2  1/2  -2   7     -40.11254781        11729.084     0.333
   8   2p1/2  1/2   1   2     -40.74614055        61883.247    -0.332
   8   2p3/2  3/2  -2   2     -40.11255165        35186.708     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49653418       -29947.283    -1.000
   8   3s1/2  1/2  -1   3      -4.49656856        29947.321     1.000
                                                      0.038    -0.000

   8   3p3/2 -3/2  -2  14      -2.38914851        -4286.388    -1.000
   8   3p3/2 -1/2  -2   3      -2.38915962        -1428.274    -0.334
   8   3p1/2 -1/2   1   5      -2.46592261        -7566.200     0.333
   8   3p3/2  1/2  -2   3      -2.38917073         1429.322     0.333
   8   3p1/2  1/2   1   3      -2.46591144         7565.144    -0.333
   8   3p3/2  3/2  -2   3      -2.38918185         4286.397     1.000
                                                     -0.000    -0.000

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


          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       -0.0318342668
                  INT       -0.0318342668     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002530
                  INT       -0.0000002530     RAT   1.0000000000
 IT   2  charge   DNS       -0.0392962511
                  INT       -0.0392962511     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000009126
                  INT       -0.0000009126     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001615
                  INT       -0.0000001615     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932766
                  INT       -0.0197932766     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000058088
                  INT       -0.0000058088     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001107
                  INT        0.0000001107     RAT   1.0000000002
 IT   4  charge   DNS        0.0014221882
                  INT        0.0014221882     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000041542
                  INT       -0.0000041542     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000450
                  INT        0.0000000450     RAT   0.9999999991
 IT   5  charge   DNS       -0.0320007290
                  INT       -0.0320007290     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000002024
                  INT       -0.0000002024     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000055
                  INT       -0.0000000055     RAT   0.9999999929
 IT   6  charge   DNS       -0.0420107384
                  INT       -0.0420107384     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000019030
                  INT       -0.0000019030     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000130
                  INT       -0.0000000130     RAT   0.9999999996
 IT   7  charge   DNS       -0.0251659126
                  INT       -0.0251659126     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000010580
                  INT       -0.0000010580     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000774
                  INT       -0.0000000774     RAT   1.0000000002
 IT   8  charge   DNS       -0.0039389512
                  INT       -0.0039389512     RAT   1.0000000000
 IT   8  spin     DNS        0.0000091836
                  INT        0.0000091836     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000002071
                  INT       -0.0000002071     RAT   0.9999999998

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999407
 <SCF>:     TOTDOSEF    33.7342941873  TOTDOSEFX   33.7342941873

 <CHRDNS>:  TOTNOS       8.9999999407  DQ          -0.0000000593
 <CHRDNS>:  TOTDOS      33.7342941873  TOTDOSX     33.7342941873


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

 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    0.69784424


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3863   0.0605   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884   -0.0000  -0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         1.28203272 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7370   0.6866   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0006  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0007  -0.0000   0.00004 -0.00000    -0.01 v+c   -0.00
 E_band         2.19093385 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.02
  p    2.5968   0.7500   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6439   3.5881   -0.0005  -0.0001   0.00002  0.00000     0.00 cor    0.02
  f    0.3968   0.0639   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0005  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.83924421 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    2.5595   0.7869   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   19.9872   4.6037   -0.0003   0.0000   0.00004 -0.00000    -0.00 cor   -0.00
  f    0.3813   0.0610   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846   -0.0004   0.0000   0.00004 -0.00000    -0.00 v+c   -0.01
 E_band         3.48417453 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000  -0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0000  -0.0000  -0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27901993 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.6450   0.6959   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.5034   2.5954    0.0002  -0.0000  -0.00000  0.00000     0.00 cor    0.00
  f    0.4141   0.0674   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0002  -0.0000  -0.00000  0.00000    -0.01 v+c   -0.00
 E_band         2.18370653 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5155   0.7582   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   18.4383   3.5874    0.0005  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3975   0.0643   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0004  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         2.83086690 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.05
  p    2.4850   0.7937   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0006   0.0004   0.00019 -0.00000    -0.00 cor   -0.05
  f    0.3819   0.0614   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0006   0.0004   0.00019 -0.00000     0.02 v+c   -0.03
 E_band         3.47789035 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0000           -0.00000
 E_band         4.89185331 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384437800137     
 <SCF>:   QEL    21.910820545531379     
 <SCF>:   QEL    23.004044417050967     
 <SCF>:   QEL    24.084588202946527     
 <SCF>:   QEL    12.994824207438423     
 <SCF>:   QEL    21.917050937890558     
 <SCF>:   QEL    23.009827304025695     
 <SCF>:   QEL    24.090486869129958     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459   0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  6.7940D-07     B =  2.2725D-06
     rms-error for type  2:  V =  3.4512D-07     B =  2.5873D-06
     rms-error for type  3:  V =  1.7844D-06     B =  6.2260D-06
     rms-error for type  4:  V =  1.7622D-06     B =  4.4772D-06
     rms-error for type  5:  V =  7.0630D-07     B =  2.3305D-06
     rms-error for type  6:  V =  3.0606D-07     B =  4.6519D-06
     rms-error for type  7:  V =  7.2074D-07     B =  2.7416D-06
     rms-error for type  8:  V =  3.4310D-07     B =  5.4226D-06
     iter.  83     average:  V =  1.7844D-06     B =  6.2260D-06

     execution time for last iteration        11.103 sec


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


 *******************************************************************************
  83 ERR 0.178E-05 0.623E-05 EF  0.69784  0.00000 D  33.734 M   0.0000  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634817     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146256     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702014
          Ti     2  22   2  p  3/2     -31.279018     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042248     2     2    core     -
          V      3  23   2  s  1/2     -42.997828     2     4    core     -
          V      3  23   2  p  1/2     -36.122154
          V      3  23   2  p  3/2     -35.601863     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210972     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055882     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744139
          Cr     4  24   2  p  3/2     -40.110543     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638083     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149815     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705540
          Ti     6  22   2  p  3/2     -31.282546     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045427     2     2    core     -
          V      7  23   2  s  1/2     -43.001096     2     4    core     -
          V      7  23   2  p  1/2     -36.125410
          V      7  23   2  p  3/2     -35.605120     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027396     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213083     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057876     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746142
          Cr     8  24   2  p  3/2     -40.112546     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593528      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593519       345273.056     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692406       -23342.782    -1.000
   1   2s1/2  1/2  -1   2      -6.75692395        23342.782     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96775384        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775380        -1181.750    -0.333
   1   2p1/2 -1/2   1   6      -4.00008941        -6007.465     0.333
   1   2p3/2  1/2  -2   6      -3.96775376         1181.742     0.333
   1   2p1/2  1/2   1   2      -4.00008946         6007.473    -0.333
   1   2p3/2  3/2  -2   2      -3.96775371         3545.237     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    -355.63481711     -1761354.783    -0.992
   2   1s1/2  1/2  -1   1    -355.63481709      1761354.783     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14625594      -154129.379    -0.999
   2   2s1/2  1/2  -1   2     -38.14625528       154129.383     0.999
                                                      0.004    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901784       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901766        -8615.417    -0.333
   2   2p1/2 -1/2   1   5     -31.70201344       -45067.659     0.332
   2   2p3/2  1/2  -2   2     -31.27901749         8615.399     0.333
   2   2p1/2  1/2   1   2     -31.70201361        45067.676    -0.332
   2   2p3/2  3/2  -2   1     -31.27901731        25846.224     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107385       -21236.605    -1.000
   2   3s1/2  1/2  -1   2      -3.38107193        21236.605     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.64830764        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830701         -990.010    -0.333
   2   3p1/2 -1/2   1   5      -1.69647622        -5193.158     0.333
   2   3p3/2  1/2  -2   2      -1.64830637          989.944     0.333
   2   3p1/2  1/2   1   2      -1.69647686         5193.224    -0.333
   2   3p3/2  3/2  -2   2      -1.64830573         2969.931     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    -392.04224791     -2023733.446    -0.991
   3   1s1/2  1/2  -1   1    -392.04224789      2023733.446     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782988      -180157.970    -0.998
   3   2s1/2  1/2  -1   2     -42.99782588       180157.992     0.998
                                                      0.022    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186424       -30276.049    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186319       -10092.068    -0.333
   3   2p1/2 -1/2   1   5     -36.12215331       -53013.341     0.332
   3   2p3/2  1/2  -2   6     -35.60186213        10091.966     0.333
   3   2p1/2  1/2   1   2     -36.12215434        53013.440    -0.332
   3   2p3/2  3/2  -2   2     -35.60186108        30276.053     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94302302       -25399.041    -1.000
   3   3s1/2  1/2  -1   3      -3.94301261        25399.034     1.000
                                                     -0.007     0.000

   3   3p3/2 -3/2  -2  14      -2.02489889        -3601.918    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489549        -1200.807    -0.333
   3   3p1/2 -1/2   1   5      -2.08637741        -6326.522     0.333
   3   3p3/2  1/2  -2   3      -2.02489210         1200.471     0.333
   3   3p1/2  1/2   1   3      -2.08638082         6326.859    -0.333
   3   3p3/2  3/2  -2   3      -2.02488870         3601.917     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.016
  *********************************************************


          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    -430.21097200     -2312160.711    -0.990
   4   1s1/2  1/2  -1   1    -430.21097199      2312160.711     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.05588108      -209109.692    -0.998
   4   2s1/2  1/2  -1   2     -48.05588281       209109.682     0.998
                                                     -0.010     0.000

   4   2p3/2 -3/2  -2   9     -40.11054277       -35186.675    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054322       -11728.870    -0.333
   4   2p1/2 -1/2   1   5     -40.74413935       -61883.366     0.332
   4   2p3/2  1/2  -2   2     -40.11054367        11728.912     0.333
   4   2p1/2  1/2   1   2     -40.74413891        61883.326    -0.332
   4   2p3/2  3/2  -2   2     -40.11054412        35186.673     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49479979       -29945.301    -1.000
   4   3s1/2  1/2  -1   2      -4.49480365        29945.307     1.000
                                                      0.006    -0.000

   4   3p3/2 -3/2  -2  14      -2.38751360        -4285.864    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751482        -1428.564    -0.333
   4   3p1/2 -1/2   1   5      -2.46425642        -7564.838     0.333
   4   3p3/2  1/2  -2   2      -2.38751605         1428.679     0.333
   4   3p1/2  1/2   1   2      -2.46425518         7564.721    -0.333
   4   3p3/2  3/2  -2   2      -2.38751728         4285.865     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    -109.39919113      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919108       345273.550     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933982       -23344.557    -1.000
   5   2s1/2  1/2  -1   1      -6.75933976        23344.557     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019346        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019343        -1181.890    -0.333
   5   2p1/2 -1/2   1   6      -4.00253322        -6008.179     0.333
   5   2p3/2  1/2  -2   6      -3.97019340         1181.885     0.333
   5   2p1/2  1/2   1   2      -4.00253325         6008.184    -0.333
   5   2p3/2  3/2  -2   1      -3.97019337         3545.662     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    -355.63808326     -1761354.546    -0.992
   6   1s1/2  1/2  -1   1    -355.63808323      1761354.546     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981493      -154129.234    -0.999
   6   2s1/2  1/2  -1   2     -38.14981419       154129.238     0.999
                                                      0.004    -0.000

   6   2p3/2 -3/2  -2  10     -31.28254625       -25846.147    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254605        -8615.393    -0.333
   6   2p1/2 -1/2   1   5     -31.70554027       -45067.520     0.332
   6   2p3/2  1/2  -2   2     -31.28254585         8615.372     0.333
   6   2p1/2  1/2   1   2     -31.70554046        45067.540    -0.332
   6   2p3/2  3/2  -2   1     -31.28254565        25846.147     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38374975       -21241.455    -1.000
   6   3s1/2  1/2  -1   2      -3.38374751        21241.455     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.65073316        -2971.043    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073241         -990.386    -0.333
   6   3p1/2 -1/2   1   5      -1.69892422        -5195.049     0.333
   6   3p3/2  1/2  -2   2      -1.65073167          990.309     0.333
   6   3p1/2  1/2   1   2      -1.69892496         5195.126    -0.333
   6   3p3/2  3/2  -2   2      -1.65073093         2971.043     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:  0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04542679     -2023733.478    -0.991
   7   1s1/2  1/2  -1   1    -392.04542676      2023733.478     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.00109636      -180157.998    -0.998
   7   2s1/2  1/2  -1   2     -43.00109566       180158.001     0.998
                                                      0.004    -0.000

   7   2p3/2 -3/2  -2   9     -35.60512003       -30276.032    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511985       -10092.020    -0.333
   7   2p1/2 -1/2   1   5     -36.12541040       -53013.347     0.332
   7   2p3/2  1/2  -2   2     -35.60511966        10092.002     0.333
   7   2p1/2  1/2   1   2     -36.12541058        53013.364    -0.332
   7   2p3/2  3/2  -2   1     -35.60511947        30276.032     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94569632       -25402.747    -1.000
   7   3s1/2  1/2  -1   2      -3.94569447        25402.746     1.000
                                                     -0.001     0.000

   7   3p3/2 -3/2  -2  14      -2.02739646        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739585        -1200.969    -0.333
   7   3p1/2 -1/2   1   5      -2.08889899        -6328.189     0.333
   7   3p3/2  1/2  -2   2      -2.02739524         1200.909     0.333
   7   3p1/2  1/2   1   2      -2.08889960         6328.249    -0.333
   7   3p3/2  3/2  -2   2      -2.02739463         3602.816     1.000
                                                     -0.000     0.000

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


          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    -430.21308326     -2312161.078    -0.990
   8   1s1/2  1/2  -1   1    -430.21308333      2312161.076     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05786902      -209109.899    -0.998
   8   2s1/2  1/2  -1   2     -48.05788364       209109.817     0.998
                                                     -0.082     0.000

   8   2p3/2 -3/2  -2   9     -40.11254010       -35186.722    -0.998
   8   2p3/2 -1/2  -2   3     -40.11254391       -11728.727    -0.333
   8   2p1/2 -1/2   1   5     -40.74614424       -61883.589     0.332
   8   2p3/2  1/2  -2   7     -40.11254773        11729.083     0.333
   8   2p1/2  1/2   1   2     -40.74614051        61883.248    -0.332
   8   2p3/2  3/2  -2   2     -40.11255154        35186.708     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49653432       -29947.283    -1.000
   8   3s1/2  1/2  -1   3      -4.49656841        29947.321     1.000
                                                      0.037    -0.000

   8   3p3/2 -3/2  -2  14      -2.38914864        -4286.388    -1.000
   8   3p3/2 -1/2  -2   3      -2.38915966        -1428.278    -0.334
   8   3p1/2 -1/2   1   5      -2.46592256        -7566.196     0.333
   8   3p3/2  1/2  -2   3      -2.38917068         1429.317     0.333
   8   3p1/2  1/2   1   3      -2.46591148         7565.148    -0.333
   8   3p3/2  3/2  -2   3      -2.38918171         4286.397     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.046
                                      (S)            -0.047
  *********************************************************


          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       -0.0318342668
                  INT       -0.0318342668     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002500
                  INT       -0.0000002500     RAT   0.9999999999
 IT   2  charge   DNS       -0.0392962513
                  INT       -0.0392962513     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000008954
                  INT       -0.0000008954     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001601
                  INT       -0.0000001601     RAT   0.9999999999
 IT   3  charge   DNS       -0.0197932766
                  INT       -0.0197932766     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000057545
                  INT       -0.0000057545     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001102
                  INT        0.0000001102     RAT   0.9999999999
 IT   4  charge   DNS        0.0014221879
                  INT        0.0014221879     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000041708
                  INT       -0.0000041708     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000455
                  INT        0.0000000455     RAT   1.0000000021
 IT   5  charge   DNS       -0.0320007291
                  INT       -0.0320007291     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001997
                  INT       -0.0000001997     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000054
                  INT       -0.0000000054     RAT   0.9999999921
 IT   6  charge   DNS       -0.0420107386
                  INT       -0.0420107386     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000018775
                  INT       -0.0000018775     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000124
                  INT       -0.0000000124     RAT   1.0000000019
 IT   7  charge   DNS       -0.0251659123
                  INT       -0.0251659123     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000010271
                  INT       -0.0000010271     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000770
                  INT       -0.0000000770     RAT   0.9999999997
 IT   8  charge   DNS       -0.0039389509
                  INT       -0.0039389509     RAT   1.0000000000
 IT   8  spin     DNS        0.0000091375
                  INT        0.0000091375     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000002055
                  INT       -0.0000002055     RAT   0.9999999997

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999331
 <SCF>:     TOTDOSEF    33.7342940588  TOTDOSEFX   33.7342940588

 <CHRDNS>:  TOTNOS       8.9999999331  DQ          -0.0000000669
 <CHRDNS>:  TOTDOS      33.7342940588  TOTDOSX     33.7342940588


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

 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    0.69784424


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3863   0.0605   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884   -0.0000  -0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         1.28203273 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7370   0.6866   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0006  -0.0000   0.00004 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0007  -0.0000   0.00004 -0.00000    -0.01 v+c   -0.00
 E_band         2.19093386 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.02 s      0.02
  p    2.5968   0.7500   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6439   3.5881   -0.0005  -0.0001   0.00002  0.00000     0.00 cor    0.02
  f    0.3968   0.0639   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0005  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.83924422 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    2.5595   0.7869   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   19.9872   4.6037   -0.0003   0.0000   0.00004 -0.00000    -0.00 cor   -0.00
  f    0.3813   0.0610   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846   -0.0004  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.01
 E_band         3.48417453 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000  -0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0000  -0.0000  -0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27901993 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    2.6450   0.6959   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.5034   2.5954    0.0002  -0.0000  -0.00000  0.00000     0.00 cor    0.00
  f    0.4141   0.0674   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0002  -0.0000  -0.00000  0.00000    -0.01 v+c   -0.00
 E_band         2.18370653 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5155   0.7582   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   18.4383   3.5874    0.0005  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3975   0.0643   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0004  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         2.83086691 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.05
  p    2.4850   0.7937   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0006   0.0004   0.00019 -0.00000    -0.00 cor   -0.05
  f    0.3819   0.0614   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0006   0.0004   0.00019 -0.00000     0.02 v+c   -0.03
 E_band         3.47789036 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0000           -0.00000
 E_band         4.89185332 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384435614881     
 <SCF>:   QEL    21.910820542922323     
 <SCF>:   QEL    23.004044426038490     
 <SCF>:   QEL    24.084588185800005     
 <SCF>:   QEL    12.994824207229666     
 <SCF>:   QEL    21.917050930591913     
 <SCF>:   QEL    23.009827313755181     
 <SCF>:   QEL    24.090486880766129     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  6.3447D-07     B =  2.1780D-06
     rms-error for type  2:  V =  3.3929D-07     B =  2.5461D-06
     rms-error for type  3:  V =  1.6011D-06     B =  6.1305D-06
     rms-error for type  4:  V =  1.5538D-06     B =  4.4211D-06
     rms-error for type  5:  V =  6.5249D-07     B =  2.2386D-06
     rms-error for type  6:  V =  2.8187D-07     B =  4.5387D-06
     rms-error for type  7:  V =  6.2840D-07     B =  2.7162D-06
     rms-error for type  8:  V =  3.9429D-07     B =  5.4078D-06
     iter.  84     average:  V =  1.6011D-06     B =  6.1305D-06

     execution time for last iteration        11.101 sec


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


 *******************************************************************************
  84 ERR 0.160E-05 0.613E-05 EF  0.69784  0.00000 D  33.734 M   0.0000  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634816     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146255     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702013
          Ti     2  22   2  p  3/2     -31.279017     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696476
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042246     2     2    core     -
          V      3  23   2  s  1/2     -42.997827     2     4    core     -
          V      3  23   2  p  1/2     -36.122153
          V      3  23   2  p  3/2     -35.601862     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210970     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055881     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744138
          Cr     4  24   2  p  3/2     -40.110543     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638082     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149814     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705540
          Ti     6  22   2  p  3/2     -31.282545     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045425     2     2    core     -
          V      7  23   2  s  1/2     -43.001095     2     4    core     -
          V      7  23   2  p  1/2     -36.125410
          V      7  23   2  p  3/2     -35.605119     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213081     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057875     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746141
          Cr     8  24   2  p  3/2     -40.112545     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593512      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593505       345273.056     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692394       -23342.782    -1.000
   1   2s1/2  1/2  -1   2      -6.75692387        23342.782     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96775372        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775369        -1181.748    -0.333
   1   2p1/2 -1/2   1   6      -4.00008931        -6007.466     0.333
   1   2p3/2  1/2  -2   6      -3.96775366         1181.743     0.333
   1   2p1/2  1/2   1   2      -4.00008934         6007.472    -0.333
   1   2p3/2  3/2  -2   1      -3.96775363         3545.237     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    -355.63481595     -1761354.782    -0.992
   2   1s1/2  1/2  -1   1    -355.63481594      1761354.782     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14625538      -154129.379    -0.999
   2   2s1/2  1/2  -1   2     -38.14625488       154129.381     0.999
                                                      0.003    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901722       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901709        -8615.415    -0.333
   2   2p1/2 -1/2   1   5     -31.70201290       -45067.660     0.332
   2   2p3/2  1/2  -2   2     -31.27901695         8615.401     0.333
   2   2p1/2  1/2   1   2     -31.70201303        45067.673    -0.332
   2   2p3/2  3/2  -2   1     -31.27901682        25846.223     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107354       -21236.605    -1.000
   2   3s1/2  1/2  -1   2      -3.38107206        21236.604     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64830734        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830685         -990.002    -0.333
   2   3p1/2 -1/2   1   5      -1.69647622        -5193.165     0.333
   2   3p3/2  1/2  -2   2      -1.64830636          989.952     0.333
   2   3p1/2  1/2   1   2      -1.69647670         5193.216    -0.333
   2   3p3/2  3/2  -2   2      -1.64830587         2969.930     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    -392.04224639     -2023733.444    -0.991
   3   1s1/2  1/2  -1   1    -392.04224637      2023733.445     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782880      -180157.970    -0.998
   3   2s1/2  1/2  -1   2     -42.99782554       180157.988     0.998
                                                      0.018    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186315       -30276.049    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186229       -10092.059    -0.333
   3   2p1/2 -1/2   1   5     -36.12215260       -53013.350     0.332
   3   2p3/2  1/2  -2   6     -35.60186143        10091.975     0.333
   3   2p1/2  1/2   1   2     -36.12215344        53013.430    -0.332
   3   2p3/2  3/2  -2   2     -35.60186058        30276.052     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94302194       -25399.040    -1.000
   3   3s1/2  1/2  -1   3      -3.94301346        25399.034     1.000
                                                     -0.006     0.000

   3   3p3/2 -3/2  -2  14      -2.02489784        -3601.918    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489508        -1200.776    -0.333
   3   3p1/2 -1/2   1   5      -2.08637762        -6326.553     0.333
   3   3p3/2  1/2  -2   3      -2.02489231         1200.503     0.333
   3   3p1/2  1/2   1   3      -2.08638040         6326.827    -0.333
   3   3p3/2  3/2  -2   3      -2.02488954         3601.917     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:  0.00000002

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21097001     -2312160.709    -0.990
   4   1s1/2  1/2  -1   1    -430.21096999      2312160.709     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05588126      -209109.685    -0.998
   4   2s1/2  1/2  -1   1     -48.05588117       209109.685     0.998
                                                      0.000    -0.000

   4   2p3/2 -3/2  -2   9     -40.11054261       -35186.673    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054259       -11728.892    -0.333
   4   2p1/2 -1/2   1   5     -40.74413824       -61883.344     0.332
   4   2p3/2  1/2  -2   2     -40.11054256        11728.890     0.333
   4   2p1/2  1/2   1   2     -40.74413826        61883.346    -0.332
   4   2p3/2  3/2  -2   1     -40.11054253        35186.673     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49480179       -29945.303    -1.000
   4   3s1/2  1/2  -1   2      -4.49480153        29945.303     1.000
                                                      0.000    -0.000

   4   3p3/2 -3/2  -2  14      -2.38751551        -4285.864    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751542        -1428.626    -0.333
   4   3p1/2 -1/2   1   5      -2.46425569        -7564.775     0.333
   4   3p3/2  1/2  -2   6      -2.38751533         1428.617     0.333
   4   3p1/2  1/2   1   2      -2.46425578         7564.784    -0.333
   4   3p3/2  3/2  -2   2      -2.38751524         4285.864     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          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    -109.39919100      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919098       345273.550     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933973       -23344.556    -1.000
   5   2s1/2  1/2  -1   1      -6.75933970        23344.556     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019335        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019334        -1181.889    -0.333
   5   2p1/2 -1/2   1   6      -4.00253315        -6008.180     0.333
   5   2p3/2  1/2  -2   2      -3.97019332         1181.886     0.333
   5   2p1/2  1/2   1   2      -4.00253316         6008.183    -0.333
   5   2p3/2  3/2  -2   1      -3.97019331         3545.662     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    -355.63808216     -1761354.545    -0.992
   6   1s1/2  1/2  -1   1    -355.63808214      1761354.545     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981434      -154129.234    -0.999
   6   2s1/2  1/2  -1   2     -38.14981388       154129.236     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.28254562       -25846.147    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254550        -8615.389    -0.333
   6   2p1/2 -1/2   1   5     -31.70553978       -45067.524     0.332
   6   2p3/2  1/2  -2   2     -31.28254537         8615.376     0.333
   6   2p1/2  1/2   1   2     -31.70553990        45067.536    -0.332
   6   2p3/2  3/2  -2   1     -31.28254525        25846.147     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38374924       -21241.455    -1.000
   6   3s1/2  1/2  -1   2      -3.38374787        21241.454     1.000
                                                     -0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65073266        -2971.043    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073220         -990.371    -0.333
   6   3p1/2 -1/2   1   5      -1.69892429        -5195.063     0.333
   6   3p3/2  1/2  -2   2      -1.65073174          990.324     0.333
   6   3p1/2  1/2   1   2      -1.69892475         5195.111    -0.333
   6   3p3/2  3/2  -2   2      -1.65073128         2971.043     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   6    -392.04542547     -2023733.477    -0.991
   7   1s1/2  1/2  -1   1    -392.04542544      2023733.477     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.00109568      -180157.997    -0.998
   7   2s1/2  1/2  -1   2     -43.00109520       180157.999     0.998
                                                      0.003    -0.000

   7   2p3/2 -3/2  -2   9     -35.60511929       -30276.031    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511916       -10092.017    -0.333
   7   2p1/2 -1/2   1   5     -36.12540977       -53013.349     0.332
   7   2p3/2  1/2  -2   2     -35.60511903        10092.004     0.333
   7   2p1/2  1/2   1   2     -36.12540990        53013.361    -0.332
   7   2p3/2  3/2  -2   1     -35.60511891        30276.032     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94569593       -25402.746    -1.000
   7   3s1/2  1/2  -1   2      -3.94569467        25402.745     1.000
                                                     -0.001     0.000

   7   3p3/2 -3/2  -2  14      -2.02739609        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739567        -1200.959    -0.333
   7   3p1/2 -1/2   1   5      -2.08889900        -6328.198     0.333
   7   3p3/2  1/2  -2   2      -2.02739526         1200.918     0.333
   7   3p1/2  1/2   1   2      -2.08889942         6328.239    -0.333
   7   3p3/2  3/2  -2   2      -2.02739484         3602.816     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    -430.21308112     -2312161.076    -0.990
   8   1s1/2  1/2  -1   1    -430.21308116      2312161.074     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05786923      -209109.890    -0.998
   8   2s1/2  1/2  -1   2     -48.05788174       209109.821     0.998
                                                     -0.070     0.000

   8   2p3/2 -3/2  -2   9     -40.11253994       -35186.720    -0.998
   8   2p3/2 -1/2  -2   3     -40.11254320       -11728.753    -0.333
   8   2p1/2 -1/2   1   5     -40.74614297       -61883.564     0.332
   8   2p3/2  1/2  -2   3     -40.11254646        11729.057     0.333
   8   2p1/2  1/2   1   2     -40.74613978        61883.272    -0.332
   8   2p3/2  3/2  -2   2     -40.11254973        35186.709     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49653663       -29947.286    -1.000
   8   3s1/2  1/2  -1   3      -4.49656592        29947.317     1.000
                                                      0.031    -0.000

   8   3p3/2 -3/2  -2  14      -2.38915086        -4286.389    -1.000
   8   3p3/2 -1/2  -2   3      -2.38916035        -1428.351    -0.334
   8   3p1/2 -1/2   1   5      -2.46592170        -7566.122     0.333
   8   3p3/2  1/2  -2   3      -2.38916983         1429.245     0.333
   8   3p1/2  1/2   1   3      -2.46591217         7565.221    -0.333
   8   3p3/2  3/2  -2   3      -2.38917932         4286.396     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.041
                                      (S)            -0.041
  *********************************************************


          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       -0.0318342652
                  INT       -0.0318342652     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001999
                  INT       -0.0000001999     RAT   0.9999999998
 IT   1  orbital  DNS        0.0000000004
                  INT        0.0000000004     RAT   0.9999999657
 IT   2  charge   DNS       -0.0392962651
                  INT       -0.0392962651     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000006049
                  INT       -0.0000006049     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001361
                  INT       -0.0000001361     RAT   1.0000000001
 IT   3  charge   DNS       -0.0197932794
                  INT       -0.0197932794     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000048339
                  INT       -0.0000048339     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001006
                  INT        0.0000001006     RAT   0.9999999998
 IT   4  charge   DNS        0.0014221941
                  INT        0.0014221941     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000044488
                  INT       -0.0000044488     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000532
                  INT        0.0000000532     RAT   0.9999999994
 IT   5  charge   DNS       -0.0320007279
                  INT       -0.0320007279     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001546
                  INT       -0.0000001546     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000042
                  INT       -0.0000000042     RAT   1.0000000059
 IT   6  charge   DNS       -0.0420107472
                  INT       -0.0420107472     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000014477
                  INT       -0.0000014477     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000022
                  INT       -0.0000000022     RAT   0.9999999806
 IT   7  charge   DNS       -0.0251659162
                  INT       -0.0251659162     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000005021
                  INT       -0.0000005021     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000694
                  INT       -0.0000000694     RAT   1.0000000001
 IT   8  charge   DNS       -0.0039389508
                  INT       -0.0039389508     RAT   1.0000000000
 IT   8  spin     DNS        0.0000083540
                  INT        0.0000083540     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001788
                  INT       -0.0000001788     RAT   1.0000000005

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999991228
 <SCF>:     TOTDOSEF    33.7342987400  TOTDOSEFX   33.7342987400

 <CHRDNS>:  TOTNOS       8.9999991228  DQ          -0.0000008772
 <CHRDNS>:  TOTDOS      33.7342987400  TOTDOSX     33.7342987400


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000088 els.
 E_F CORRECTION      0.00000003
 NEW FERMI ENERGY    0.69784427


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3863   0.0605   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884   -0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28203278 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.7370   0.6866   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0006  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0007  -0.0000   0.00003 -0.00000    -0.01 v+c   -0.00
 E_band         2.19093391 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5968   0.7500   -0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6439   3.5881   -0.0005  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3968   0.0639   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0005  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.83924439 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.5595   0.7869   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   19.9872   4.6037   -0.0002  -0.0000   0.00002  0.00000     0.00 cor    0.00
  f    0.3813   0.0610   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846   -0.0002  -0.0000   0.00002  0.00000    -0.00 v+c   -0.00
 E_band         3.48417467 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0000  -0.0000  -0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27902000 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.6450   0.6959   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.5034   2.5954    0.0002  -0.0000  -0.00000  0.00000     0.00 cor    0.00
  f    0.4141   0.0674   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0002  -0.0000  -0.00000  0.00000    -0.00 v+c   -0.00
 E_band         2.18370660 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5155   0.7582   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   18.4383   3.5874    0.0004  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3975   0.0643   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0004  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         2.83086702 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.4850   0.7937   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0005   0.0004   0.00016 -0.00000    -0.00 cor   -0.04
  f    0.3819   0.0614   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0005   0.0004   0.00016 -0.00000     0.02 v+c   -0.02
 E_band         3.47789042 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0000           -0.00000
 E_band         4.89185350 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384370584836     
 <SCF>:   QEL    21.910820495262712     
 <SCF>:   QEL    23.004044629659298     
 <SCF>:   QEL    24.084588187505322     
 <SCF>:   QEL    12.994824181210936     
 <SCF>:   QEL    21.917050914184664     
 <SCF>:   QEL    23.009827364260779     
 <SCF>:   QEL    24.090486783357861     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.0079D-06     B =  6.1826D-07
     rms-error for type  2:  V =  1.1413D-06     B =  1.8489D-06
     rms-error for type  3:  V =  1.3213D-06     B =  4.5169D-06
     rms-error for type  4:  V =  7.6691D-07     B =  4.5424D-06
     rms-error for type  5:  V =  1.4222D-07     B =  7.2072D-07
     rms-error for type  6:  V =  2.5534D-07     B =  2.6396D-06
     rms-error for type  7:  V =  5.1812D-07     B =  2.2965D-06
     rms-error for type  8:  V =  8.3936D-07     B =  6.0510D-06
     iter.  85     average:  V =  1.3213D-06     B =  6.0510D-06

     execution time for last iteration        11.107 sec


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


 *******************************************************************************
  85 ERR 0.132E-05 0.605E-05 EF  0.69784  0.00000 D  33.734 M   0.0000  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634816     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146255     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702013
          Ti     2  22   2  p  3/2     -31.279017     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696476
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042246     2     2    core     -
          V      3  23   2  s  1/2     -42.997827     2     4    core     -
          V      3  23   2  p  1/2     -36.122153
          V      3  23   2  p  3/2     -35.601862     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210969     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055881     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744138
          Cr     4  24   2  p  3/2     -40.110542     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638082     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149814     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705540
          Ti     6  22   2  p  3/2     -31.282545     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045425     2     2    core     -
          V      7  23   2  s  1/2     -43.001095     2     4    core     -
          V      7  23   2  p  1/2     -36.125410
          V      7  23   2  p  3/2     -35.605119     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213080     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057875     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746141
          Cr     8  24   2  p  3/2     -40.112545     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593507      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593502       345273.056     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692391       -23342.782    -1.000
   1   2s1/2  1/2  -1   1      -6.75692385        23342.782     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96775368        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775366        -1181.748    -0.333
   1   2p1/2 -1/2   1   6      -4.00008929        -6007.467     0.333
   1   2p3/2  1/2  -2   6      -3.96775363         1181.744     0.333
   1   2p1/2  1/2   1   2      -4.00008931         6007.471    -0.333
   1   2p3/2  3/2  -2   1      -3.96775361         3545.237     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    -355.63481559     -1761354.782    -0.992
   2   1s1/2  1/2  -1   1    -355.63481558      1761354.782     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14625521      -154129.378    -0.999
   2   2s1/2  1/2  -1   2     -38.14625477       154129.381     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901704       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901692        -8615.414    -0.333
   2   2p1/2 -1/2   1   5     -31.70201274       -45067.661     0.332
   2   2p3/2  1/2  -2   2     -31.27901680         8615.402     0.333
   2   2p1/2  1/2   1   2     -31.70201286        45067.672    -0.332
   2   2p3/2  3/2  -2   1     -31.27901668        25846.223     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107344       -21236.605    -1.000
   2   3s1/2  1/2  -1   2      -3.38107214        21236.604     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64830724        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830681         -989.999    -0.333
   2   3p1/2 -1/2   1   5      -1.69647623        -5193.168     0.333
   2   3p3/2  1/2  -2   2      -1.64830638          989.955     0.333
   2   3p1/2  1/2   1   2      -1.69647666         5193.213    -0.333
   2   3p3/2  3/2  -2   2      -1.64830595         2969.930     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    -392.04224592     -2023733.444    -0.991
   3   1s1/2  1/2  -1   1    -392.04224590      2023733.445     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782845      -180157.971    -0.998
   3   2s1/2  1/2  -1   2     -42.99782548       180157.987     0.998
                                                      0.016    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186279       -30276.049    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186201       -10092.055    -0.333
   3   2p1/2 -1/2   1   5     -36.12215240       -53013.353     0.332
   3   2p3/2  1/2  -2   6     -35.60186124        10091.979     0.333
   3   2p1/2  1/2   1   2     -36.12215317        53013.426    -0.332
   3   2p3/2  3/2  -2   2     -35.60186046        30276.052     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94302152       -25399.039    -1.000
   3   3s1/2  1/2  -1   3      -3.94301382        25399.034     1.000
                                                     -0.005     0.000

   3   3p3/2 -3/2  -2  14      -2.02489744        -3601.918    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489493        -1200.763    -0.333
   3   3p1/2 -1/2   1   5      -2.08637772        -6326.565     0.333
   3   3p3/2  1/2  -2   3      -2.02489241         1200.515     0.333
   3   3p1/2  1/2   1   3      -2.08638024         6326.814    -0.333
   3   3p3/2  3/2  -2   3      -2.02488990         3601.917     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.012
  *********************************************************


          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    -430.21096936     -2312160.708    -0.990
   4   1s1/2  1/2  -1   1    -430.21096933      2312160.709     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05588138      -209109.682    -0.998
   4   2s1/2  1/2  -1   2     -48.05588057       209109.686     0.998
                                                      0.004    -0.000

   4   2p3/2 -3/2  -2   9     -40.11054261       -35186.673    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054240       -11728.901    -0.333
   4   2p1/2 -1/2   1   5     -40.74413786       -61883.335     0.332
   4   2p3/2  1/2  -2   2     -40.11054218        11728.881     0.333
   4   2p1/2  1/2   1   2     -40.74413807        61883.354    -0.332
   4   2p3/2  3/2  -2   1     -40.11054197        35186.673     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49480258       -29945.304    -1.000
   4   3s1/2  1/2  -1   2      -4.49480069        29945.302     1.000
                                                     -0.002     0.000

   4   3p3/2 -3/2  -2  14      -2.38751627        -4285.865    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751566        -1428.650    -0.333
   4   3p1/2 -1/2   1   5      -2.46425540        -7564.750     0.333
   4   3p3/2  1/2  -2   2      -2.38751505         1428.593     0.333
   4   3p1/2  1/2   1   2      -2.46425602         7564.809    -0.333
   4   3p3/2  3/2  -2   2      -2.38751443         4285.864     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    -109.39919096      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919095       345273.551     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933970       -23344.556    -1.000
   5   2s1/2  1/2  -1   1      -6.75933968        23344.556     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019332        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019331        -1181.888    -0.333
   5   2p1/2 -1/2   1   6      -4.00253312        -6008.181     0.333
   5   2p3/2  1/2  -2   2      -3.97019330         1181.886     0.333
   5   2p1/2  1/2   1   2      -4.00253313         6008.182    -0.333
   5   2p3/2  3/2  -2   1      -3.97019329         3545.662     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    -355.63808181     -1761354.545    -0.992
   6   1s1/2  1/2  -1   1    -355.63808179      1761354.545     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981415      -154129.234    -0.999
   6   2s1/2  1/2  -1   2     -38.14981381       154129.236     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.28254542       -25846.147    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254532        -8615.387    -0.333
   6   2p1/2 -1/2   1   6     -31.70553964       -45067.525     0.332
   6   2p3/2  1/2  -2   2     -31.28254523         8615.378     0.333
   6   2p1/2  1/2   1   2     -31.70553973        45067.534    -0.332
   6   2p3/2  3/2  -2   1     -31.28254514        25846.147     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38374905       -21241.454    -1.000
   6   3s1/2  1/2  -1   2      -3.38374802        21241.454     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65073247        -2971.043    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073213         -990.365    -0.333
   6   3p1/2 -1/2   1   5      -1.69892433        -5195.069     0.333
   6   3p3/2  1/2  -2   2      -1.65073178          990.330     0.333
   6   3p1/2  1/2   1   2      -1.69892467         5195.105    -0.333
   6   3p3/2  3/2  -2   2      -1.65073143         2971.043     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   6    -392.04542505     -2023733.477    -0.991
   7   1s1/2  1/2  -1   1    -392.04542504      2023733.477     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.00109546      -180157.997    -0.998
   7   2s1/2  1/2  -1   2     -43.00109508       180157.999     0.998
                                                      0.002    -0.000

   7   2p3/2 -3/2  -2   9     -35.60511906       -30276.031    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511896       -10092.015    -0.333
   7   2p1/2 -1/2   1   5     -36.12540959       -53013.350     0.332
   7   2p3/2  1/2  -2   2     -35.60511886        10092.006     0.333
   7   2p1/2  1/2   1   2     -36.12540969        53013.359    -0.332
   7   2p3/2  3/2  -2   1     -35.60511875        30276.032     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94569579       -25402.746    -1.000
   7   3s1/2  1/2  -1   2      -3.94569478        25402.745     1.000
                                                     -0.001     0.000

   7   3p3/2 -3/2  -2  14      -2.02739595        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739562        -1200.955    -0.333
   7   3p1/2 -1/2   1   5      -2.08889903        -6328.202     0.333
   7   3p3/2  1/2  -2   2      -2.02739528         1200.922     0.333
   7   3p1/2  1/2   1   2      -2.08889936         6328.235    -0.333
   7   3p3/2  3/2  -2   2      -2.02739495         3602.816     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    -430.21308045     -2312161.075    -0.990
   8   1s1/2  1/2  -1   1    -430.21308049      2312161.073     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05786942      -209109.887    -0.998
   8   2s1/2  1/2  -1   2     -48.05788107       209109.822     0.998
                                                     -0.065     0.000

   8   2p3/2 -3/2  -2   9     -40.11253999       -35186.720    -0.998
   8   2p3/2 -1/2  -2   3     -40.11254303       -11728.763    -0.333
   8   2p1/2 -1/2   1   5     -40.74614257       -61883.553     0.332
   8   2p3/2  1/2  -2   3     -40.11254607        11729.046     0.333
   8   2p1/2  1/2   1   2     -40.74613960        61883.281    -0.332
   8   2p3/2  3/2  -2   2     -40.11254911        35186.709     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49653759       -29947.287    -1.000
   8   3s1/2  1/2  -1   3      -4.49656495        29947.315     1.000
                                                      0.028    -0.000

   8   3p3/2 -3/2  -2  14      -2.38915179        -4286.389    -1.000
   8   3p3/2 -1/2  -2   3      -2.38916065        -1428.380    -0.334
   8   3p1/2 -1/2   1   5      -2.46592138        -7566.093     0.333
   8   3p3/2  1/2  -2   3      -2.38916952         1429.216     0.333
   8   3p1/2  1/2   1   3      -2.46591247         7565.250    -0.333
   8   3p3/2  3/2  -2   3      -2.38917838         4286.395     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.039
                                      (S)            -0.039
  *********************************************************


          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       -0.0318342672
                  INT       -0.0318342672     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001797
                  INT       -0.0000001797     RAT   0.9999999999
 IT   1  orbital  DNS        0.0000000005
                  INT        0.0000000005     RAT   0.9999999628
 IT   2  charge   DNS       -0.0392962509
                  INT       -0.0392962509     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000004894
                  INT       -0.0000004894     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001265
                  INT       -0.0000001265     RAT   0.9999999998
 IT   3  charge   DNS       -0.0197932741
                  INT       -0.0197932741     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000044637
                  INT       -0.0000044637     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000967
                  INT        0.0000000967     RAT   0.9999999997
 IT   4  charge   DNS        0.0014221833
                  INT        0.0014221833     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000045573
                  INT       -0.0000045573     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000561
                  INT        0.0000000561     RAT   1.0000000004
 IT   5  charge   DNS       -0.0320007296
                  INT       -0.0320007296     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001365
                  INT       -0.0000001365     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000038
                  INT       -0.0000000038     RAT   1.0000000004
 IT   6  charge   DNS       -0.0420107381
                  INT       -0.0420107381     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000012770
                  INT       -0.0000012770     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000020
                  INT        0.0000000020     RAT   1.0000000163
 IT   7  charge   DNS       -0.0251659086
                  INT       -0.0251659086     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000002896
                  INT       -0.0000002896     RAT   1.0000000001
 IT   7  orbital  DNS       -0.0000000665
                  INT       -0.0000000665     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039389448
                  INT       -0.0039389448     RAT   1.0000000000
 IT   8  spin     DNS        0.0000080358
                  INT        0.0000080358     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001682
                  INT       -0.0000001682     RAT   1.0000000002

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999337
 <SCF>:     TOTDOSEF    33.7342908648  TOTDOSEFX   33.7342908648

 <CHRDNS>:  TOTNOS       8.9999999337  DQ          -0.0000000663
 <CHRDNS>:  TOTDOS      33.7342908648  TOTDOSX     33.7342908648


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

 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    0.69784427


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3863   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28203278 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7370   0.6866   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0006  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0006  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.19093393 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5968   0.7500   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6439   3.5881   -0.0005  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3968   0.0639   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0005  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.83924438 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.5595   0.7869   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   19.9872   4.6037   -0.0001  -0.0001   0.00001  0.00000     0.00 cor    0.00
  f    0.3813   0.0610    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846   -0.0002  -0.0001   0.00001  0.00000    -0.01 v+c   -0.00
 E_band         3.48417454 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0000  -0.0000  -0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27902000 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.6450   0.6959   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.5034   2.5954    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4141   0.0674   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0002  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.18370659 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5155   0.7582   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   18.4383   3.5874    0.0004  -0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3975   0.0643   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0004  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         2.83086705 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.4850   0.7937   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0004   0.0003   0.00015 -0.00000    -0.00 cor   -0.04
  f    0.3819   0.0614   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0005   0.0004   0.00015 -0.00000     0.02 v+c   -0.02
 E_band         3.47789063 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0000           -0.00000
 E_band         4.89185352 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384330733714     
 <SCF>:   QEL    21.910820523334902     
 <SCF>:   QEL    23.004044618190992     
 <SCF>:   QEL    24.084587922902394     
 <SCF>:   QEL    12.994824136356803     
 <SCF>:   QEL    21.917050872884985     
 <SCF>:   QEL    23.009827400020487     
 <SCF>:   QEL    24.090487132783810     

          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  12.98838  -0.01162  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  8.1974D-07     B =  7.5470D-08
     rms-error for type  2:  V =  2.1766D-07     B =  1.5676D-06
     rms-error for type  3:  V =  2.1649D-06     B =  3.8727D-06
     rms-error for type  4:  V =  1.8645D-06     B =  4.9805D-06
     rms-error for type  5:  V =  1.3208D-06     B =  1.6241D-07
     rms-error for type  6:  V =  1.5160D-06     B =  1.8987D-06
     rms-error for type  7:  V =  2.9467D-07     B =  2.1304D-06
     rms-error for type  8:  V =  2.6967D-06     B =  6.5800D-06
     iter.  86     average:  V =  2.6967D-06     B =  6.5800D-06

     execution time for last iteration        11.105 sec


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


 *******************************************************************************
  86 ERR 0.270E-05 0.658E-05 EF  0.69784  0.00000 D  33.734 M   0.0000  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634816     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146255     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702013
          Ti     2  22   2  p  3/2     -31.279017     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696476
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042246     2     2    core     -
          V      3  23   2  s  1/2     -42.997827     2     4    core     -
          V      3  23   2  p  1/2     -36.122153
          V      3  23   2  p  3/2     -35.601862     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210970     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055881     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744138
          Cr     4  24   2  p  3/2     -40.110542     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638082     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149814     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705540
          Ti     6  22   2  p  3/2     -31.282545     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045425     2     2    core     -
          V      7  23   2  s  1/2     -43.001095     2     4    core     -
          V      7  23   2  p  1/2     -36.125410
          V      7  23   2  p  3/2     -35.605119     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213081     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057875     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746141
          Cr     8  24   2  p  3/2     -40.112545     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593509      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593504       345273.056     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692392       -23342.782    -1.000
   1   2s1/2  1/2  -1   1      -6.75692386        23342.782     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96775370        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775367        -1181.748    -0.333
   1   2p1/2 -1/2   1   6      -4.00008930        -6007.467     0.333
   1   2p3/2  1/2  -2   6      -3.96775365         1181.743     0.333
   1   2p1/2  1/2   1   2      -4.00008933         6007.471    -0.333
   1   2p3/2  3/2  -2   1      -3.96775362         3545.237     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    -355.63481574     -1761354.782    -0.992
   2   1s1/2  1/2  -1   1    -355.63481573      1761354.782     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14625529      -154129.379    -0.999
   2   2s1/2  1/2  -1   2     -38.14625483       154129.381     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901712       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901700        -8615.414    -0.333
   2   2p1/2 -1/2   1   5     -31.70201282       -45067.661     0.332
   2   2p3/2  1/2  -2   2     -31.27901688         8615.402     0.333
   2   2p1/2  1/2   1   2     -31.70201293        45067.673    -0.332
   2   2p3/2  3/2  -2   1     -31.27901675        25846.223     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107347       -21236.605    -1.000
   2   3s1/2  1/2  -1   2      -3.38107213        21236.604     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64830727        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830683         -990.000    -0.333
   2   3p1/2 -1/2   1   5      -1.69647624        -5193.168     0.333
   2   3p3/2  1/2  -2   2      -1.64830639          989.954     0.333
   2   3p1/2  1/2   1   2      -1.69647668         5193.214    -0.333
   2   3p3/2  3/2  -2   2      -1.64830595         2969.930     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    -392.04224612     -2023733.444    -0.991
   3   1s1/2  1/2  -1   1    -392.04224610      2023733.445     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782858      -180157.971    -0.998
   3   2s1/2  1/2  -1   2     -42.99782555       180157.987     0.998
                                                      0.017    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186293       -30276.049    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186213       -10092.056    -0.333
   3   2p1/2 -1/2   1   5     -36.12215251       -53013.353     0.332
   3   2p3/2  1/2  -2   6     -35.60186134        10091.978     0.333
   3   2p1/2  1/2   1   2     -36.12215329        53013.427    -0.332
   3   2p3/2  3/2  -2   2     -35.60186055        30276.052     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94302162       -25399.040    -1.000
   3   3s1/2  1/2  -1   3      -3.94301376        25399.034     1.000
                                                     -0.005     0.000

   3   3p3/2 -3/2  -2  14      -2.02489753        -3601.918    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489497        -1200.766    -0.333
   3   3p1/2 -1/2   1   5      -2.08637772        -6326.563     0.333
   3   3p3/2  1/2  -2   3      -2.02489241         1200.513     0.333
   3   3p1/2  1/2   1   3      -2.08638029         6326.817    -0.333
   3   3p3/2  3/2  -2   3      -2.02488984         3601.917     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          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    -430.21096961     -2312160.709    -0.990
   4   1s1/2  1/2  -1   1    -430.21096958      2312160.709     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05588141      -209109.683    -0.998
   4   2s1/2  1/2  -1   2     -48.05588075       209109.686     0.998
                                                      0.003    -0.000

   4   2p3/2 -3/2  -2   9     -40.11054267       -35186.673    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054250       -11728.899    -0.333
   4   2p1/2 -1/2   1   5     -40.74413800       -61883.337     0.332
   4   2p3/2  1/2  -2   2     -40.11054232        11728.883     0.333
   4   2p1/2  1/2   1   2     -40.74413817        61883.353    -0.332
   4   2p3/2  3/2  -2   1     -40.11054214        35186.673     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49480243       -29945.304    -1.000
   4   3s1/2  1/2  -1   2      -4.49480088        29945.302     1.000
                                                     -0.001     0.000

   4   3p3/2 -3/2  -2  14      -2.38751612        -4285.865    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751562        -1428.645    -0.333
   4   3p1/2 -1/2   1   5      -2.46425548        -7564.756     0.333
   4   3p3/2  1/2  -2   2      -2.38751512         1428.598     0.333
   4   3p1/2  1/2   1   2      -2.46425598         7564.803    -0.333
   4   3p3/2  3/2  -2   2      -2.38751461         4285.864     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    -109.39919098      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919097       345273.550     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933972       -23344.556    -1.000
   5   2s1/2  1/2  -1   1      -6.75933969        23344.556     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019333        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019332        -1181.888    -0.333
   5   2p1/2 -1/2   1   6      -4.00253314        -6008.180     0.333
   5   2p3/2  1/2  -2   2      -3.97019331         1181.886     0.333
   5   2p1/2  1/2   1   2      -4.00253315         6008.182    -0.333
   5   2p3/2  3/2  -2   1      -3.97019330         3545.662     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    -355.63808196     -1761354.545    -0.992
   6   1s1/2  1/2  -1   1    -355.63808194      1761354.545     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981422      -154129.234    -0.999
   6   2s1/2  1/2  -1   2     -38.14981386       154129.236     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.28254550       -25846.147    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254540        -8615.387    -0.333
   6   2p1/2 -1/2   1   6     -31.70553971       -45067.525     0.332
   6   2p3/2  1/2  -2   2     -31.28254530         8615.377     0.333
   6   2p1/2  1/2   1   2     -31.70553981        45067.535    -0.332
   6   2p3/2  3/2  -2   1     -31.28254520        25846.147     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38374910       -21241.454    -1.000
   6   3s1/2  1/2  -1   2      -3.38374800        21241.454     1.000
                                                     -0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65073253        -2971.043    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073215         -990.367    -0.333
   6   3p1/2 -1/2   1   5      -1.69892433        -5195.068     0.333
   6   3p3/2  1/2  -2   2      -1.65073178          990.328     0.333
   6   3p1/2  1/2   1   2      -1.69892470         5195.106    -0.333
   6   3p3/2  3/2  -2   2      -1.65073141         2971.043     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   6    -392.04542523     -2023733.477    -0.991
   7   1s1/2  1/2  -1   1    -392.04542521      2023733.477     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.00109555      -180157.997    -0.998
   7   2s1/2  1/2  -1   2     -43.00109516       180157.999     0.998
                                                      0.002    -0.000

   7   2p3/2 -3/2  -2   9     -35.60511916       -30276.031    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511905       -10092.016    -0.333
   7   2p1/2 -1/2   1   5     -36.12540968       -53013.350     0.332
   7   2p3/2  1/2  -2   2     -35.60511895        10092.005     0.333
   7   2p1/2  1/2   1   2     -36.12540978        53013.360    -0.332
   7   2p3/2  3/2  -2   1     -35.60511884        30276.032     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94569583       -25402.746    -1.000
   7   3s1/2  1/2  -1   2      -3.94569477        25402.745     1.000
                                                     -0.001     0.000

   7   3p3/2 -3/2  -2  14      -2.02739599        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739564        -1200.956    -0.333
   7   3p1/2 -1/2   1   5      -2.08889904        -6328.202     0.333
   7   3p3/2  1/2  -2   2      -2.02739529         1200.921     0.333
   7   3p1/2  1/2   1   2      -2.08889939         6328.236    -0.333
   7   3p3/2  3/2  -2   2      -2.02739494         3602.816     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    -430.21308071     -2312161.075    -0.990
   8   1s1/2  1/2  -1   1    -430.21308075      2312161.073     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05786944      -209109.888    -0.998
   8   2s1/2  1/2  -1   2     -48.05788126       209109.822     0.998
                                                     -0.066     0.000

   8   2p3/2 -3/2  -2   9     -40.11254004       -35186.720    -0.998
   8   2p3/2 -1/2  -2   3     -40.11254313       -11728.761    -0.333
   8   2p1/2 -1/2   1   5     -40.74614271       -61883.555     0.332
   8   2p3/2  1/2  -2   3     -40.11254621        11729.048     0.333
   8   2p1/2  1/2   1   2     -40.74613970        61883.279    -0.332
   8   2p3/2  3/2  -2   2     -40.11254930        35186.709     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49653740       -29947.287    -1.000
   8   3s1/2  1/2  -1   3      -4.49656516        29947.315     1.000
                                                      0.029    -0.000

   8   3p3/2 -3/2  -2  14      -2.38915161        -4286.389    -1.000
   8   3p3/2 -1/2  -2   3      -2.38916060        -1428.374    -0.334
   8   3p1/2 -1/2   1   5      -2.46592145        -7566.099     0.333
   8   3p3/2  1/2  -2   3      -2.38916959         1429.221     0.333
   8   3p1/2  1/2   1   3      -2.46591242         7565.245    -0.333
   8   3p3/2  3/2  -2   3      -2.38917858         4286.395     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.039
                                      (S)            -0.039
  *********************************************************


          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       -0.0318342677
                  INT       -0.0318342677     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001837
                  INT       -0.0000001837     RAT   0.9999999998
 IT   1  orbital  DNS        0.0000000005
                  INT        0.0000000005     RAT   0.9999999718
 IT   2  charge   DNS       -0.0392962462
                  INT       -0.0392962462     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000005137
                  INT       -0.0000005137     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001284
                  INT       -0.0000001284     RAT   0.9999999999
 IT   3  charge   DNS       -0.0197932701
                  INT       -0.0197932701     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000045384
                  INT       -0.0000045384     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000974
                  INT        0.0000000974     RAT   1.0000000000
 IT   4  charge   DNS        0.0014221857
                  INT        0.0014221857     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000045328
                  INT       -0.0000045328     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000553
                  INT        0.0000000553     RAT   1.0000000017
 IT   5  charge   DNS       -0.0320007299
                  INT       -0.0320007299     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001401
                  INT       -0.0000001401     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000039
                  INT       -0.0000000039     RAT   0.9999999973
 IT   6  charge   DNS       -0.0420107344
                  INT       -0.0420107344     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000013131
                  INT       -0.0000013131     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000012
                  INT        0.0000000012     RAT   0.9999999862
 IT   7  charge   DNS       -0.0251659071
                  INT       -0.0251659071     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000003315
                  INT       -0.0000003315     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000671
                  INT       -0.0000000671     RAT   1.0000000000
 IT   8  charge   DNS       -0.0039389507
                  INT       -0.0039389507     RAT   1.0000000000
 IT   8  spin     DNS        0.0000080977
                  INT        0.0000080977     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001704
                  INT       -0.0000001704     RAT   1.0000000005

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001970
 <SCF>:     TOTDOSEF    33.7342889788  TOTDOSEFX   33.7342889788

 <CHRDNS>:  TOTNOS       9.0000001970  DQ           0.0000001970
 <CHRDNS>:  TOTDOS      33.7342889788  TOTDOSX     33.7342889788


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

 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    0.69784426


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3863   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28203276 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7370   0.6866   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0006  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0006  -0.0000   0.00003 -0.00000    -0.01 v+c   -0.00
 E_band         2.19093392 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5968   0.7500   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6439   3.5881   -0.0005  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3968   0.0639   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0005  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.83924437 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.5595   0.7869   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   19.9872   4.6037   -0.0001  -0.0001   0.00001  0.00000     0.00 cor    0.00
  f    0.3813   0.0610    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846   -0.0002  -0.0001   0.00001  0.00000    -0.01 v+c   -0.00
 E_band         3.48417457 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0000  -0.0000  -0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27901998 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.6450   0.6959   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.5034   2.5954    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4141   0.0674   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0002  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.18370659 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5155   0.7582   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   18.4383   3.5874    0.0004  -0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3975   0.0643   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0004  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         2.83086704 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.4850   0.7937   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0005   0.0003   0.00016 -0.00000    -0.00 cor   -0.04
  f    0.3819   0.0614   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0005   0.0004   0.00016 -0.00000     0.02 v+c   -0.02
 E_band         3.47789050 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0000           -0.00000
 E_band         4.89185348 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384329686273     
 <SCF>:   QEL    21.910820529587042     
 <SCF>:   QEL    23.004044628326728     
 <SCF>:   QEL    24.084588035451350     
 <SCF>:   QEL    12.994824134060492     
 <SCF>:   QEL    21.917050906322718     
 <SCF>:   QEL    23.009827423357134     
 <SCF>:   QEL    24.090486944404500     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459   0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.0691D-06     B =  2.0439D-07
     rms-error for type  2:  V =  3.0267D-07     B =  1.6183D-06
     rms-error for type  3:  V =  1.8485D-06     B =  4.0031D-06
     rms-error for type  4:  V =  7.5436D-07     B =  4.7738D-06
     rms-error for type  5:  V =  9.7817D-07     B =  3.1135D-07
     rms-error for type  6:  V =  7.3450D-07     B =  2.0654D-06
     rms-error for type  7:  V =  7.9359D-07     B =  2.1565D-06
     rms-error for type  8:  V =  7.3097D-07     B =  6.3580D-06
     iter.  87     average:  V =  1.8485D-06     B =  6.3580D-06

     execution time for last iteration        11.111 sec


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


 *******************************************************************************
  87 ERR 0.185E-05 0.636E-05 EF  0.69784 -0.00000 D  33.734 M   0.0000  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634816     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146255     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702013
          Ti     2  22   2  p  3/2     -31.279017     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696476
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042246     2     2    core     -
          V      3  23   2  s  1/2     -42.997827     2     4    core     -
          V      3  23   2  p  1/2     -36.122153
          V      3  23   2  p  3/2     -35.601862     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210970     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055881     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744138
          Cr     4  24   2  p  3/2     -40.110542     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638082     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149814     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705540
          Ti     6  22   2  p  3/2     -31.282545     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045425     2     2    core     -
          V      7  23   2  s  1/2     -43.001095     2     4    core     -
          V      7  23   2  p  1/2     -36.125410
          V      7  23   2  p  3/2     -35.605119     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027395     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213081     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057875     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746141
          Cr     8  24   2  p  3/2     -40.112545     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593511      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593506       345273.056     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692393       -23342.782    -1.000
   1   2s1/2  1/2  -1   1      -6.75692387        23342.782     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96775371        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775368        -1181.748    -0.333
   1   2p1/2 -1/2   1   6      -4.00008932        -6007.467     0.333
   1   2p3/2  1/2  -2   6      -3.96775366         1181.743     0.333
   1   2p1/2  1/2   1   2      -4.00008934         6007.471    -0.333
   1   2p3/2  3/2  -2   1      -3.96775364         3545.237     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    -355.63481579     -1761354.782    -0.992
   2   1s1/2  1/2  -1   1    -355.63481578      1761354.782     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14625531      -154129.379    -0.999
   2   2s1/2  1/2  -1   2     -38.14625487       154129.381     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901715       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901703        -8615.414    -0.333
   2   2p1/2 -1/2   1   5     -31.70201285       -45067.661     0.332
   2   2p3/2  1/2  -2   2     -31.27901691         8615.402     0.333
   2   2p1/2  1/2   1   2     -31.70201297        45067.672    -0.332
   2   2p3/2  3/2  -2   1     -31.27901679        25846.223     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107347       -21236.605    -1.000
   2   3s1/2  1/2  -1   2      -3.38107216        21236.604     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64830727        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830684         -989.999    -0.333
   2   3p1/2 -1/2   1   5      -1.69647626        -5193.168     0.333
   2   3p3/2  1/2  -2   2      -1.64830641          989.954     0.333
   2   3p1/2  1/2   1   2      -1.69647669         5193.213    -0.333
   2   3p3/2  3/2  -2   2      -1.64830597         2969.930     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    -392.04224619     -2023733.444    -0.991
   3   1s1/2  1/2  -1   1    -392.04224618      2023733.445     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782860      -180157.971    -0.998
   3   2s1/2  1/2  -1   2     -42.99782563       180157.987     0.998
                                                      0.016    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186296       -30276.049    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186218       -10092.055    -0.333
   3   2p1/2 -1/2   1   5     -36.12215257       -53013.353     0.332
   3   2p3/2  1/2  -2   6     -35.60186140        10091.979     0.333
   3   2p1/2  1/2   1   2     -36.12215333        53013.426    -0.332
   3   2p3/2  3/2  -2   2     -35.60186062        30276.052     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94302157       -25399.040    -1.000
   3   3s1/2  1/2  -1   3      -3.94301385        25399.034     1.000
                                                     -0.005     0.000

   3   3p3/2 -3/2  -2  14      -2.02489748        -3601.918    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489496        -1200.764    -0.333
   3   3p1/2 -1/2   1   5      -2.08637776        -6326.565     0.333
   3   3p3/2  1/2  -2   3      -2.02489244         1200.515     0.333
   3   3p1/2  1/2   1   3      -2.08638028         6326.815    -0.333
   3   3p3/2  3/2  -2   3      -2.02488992         3601.917     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          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    -430.21096968     -2312160.709    -0.990
   4   1s1/2  1/2  -1   1    -430.21096965      2312160.709     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05588150      -209109.682    -0.998
   4   2s1/2  1/2  -1   2     -48.05588073       209109.687     0.998
                                                      0.004    -0.000

   4   2p3/2 -3/2  -2   9     -40.11054276       -35186.673    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054255       -11728.901    -0.333
   4   2p1/2 -1/2   1   5     -40.74413802       -61883.336     0.332
   4   2p3/2  1/2  -2   2     -40.11054234        11728.881     0.333
   4   2p1/2  1/2   1   2     -40.74413822        61883.354    -0.332
   4   2p3/2  3/2  -2   1     -40.11054214        35186.673     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49480257       -29945.304    -1.000
   4   3s1/2  1/2  -1   2      -4.49480076        29945.302     1.000
                                                     -0.002     0.000

   4   3p3/2 -3/2  -2  14      -2.38751626        -4285.865    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751567        -1428.649    -0.333
   4   3p1/2 -1/2   1   5      -2.46425544        -7564.751     0.333
   4   3p3/2  1/2  -2   2      -2.38751508         1428.594     0.333
   4   3p1/2  1/2   1   2      -2.46425604         7564.807    -0.333
   4   3p3/2  3/2  -2   2      -2.38751449         4285.864     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    -109.39919099      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919098       345273.550     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933972       -23344.556    -1.000
   5   2s1/2  1/2  -1   1      -6.75933970        23344.556     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019334        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019333        -1181.888    -0.333
   5   2p1/2 -1/2   1   6      -4.00253315        -6008.180     0.333
   5   2p3/2  1/2  -2   2      -3.97019332         1181.886     0.333
   5   2p1/2  1/2   1   2      -4.00253315         6008.182    -0.333
   5   2p3/2  3/2  -2   1      -3.97019331         3545.662     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    -355.63808201     -1761354.545    -0.992
   6   1s1/2  1/2  -1   1    -355.63808199      1761354.545     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981425      -154129.234    -0.999
   6   2s1/2  1/2  -1   2     -38.14981390       154129.236     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.28254553       -25846.147    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254543        -8615.387    -0.333
   6   2p1/2 -1/2   1   6     -31.70553975       -45067.525     0.332
   6   2p3/2  1/2  -2   2     -31.28254534         8615.377     0.333
   6   2p1/2  1/2   1   2     -31.70553984        45067.534    -0.332
   6   2p3/2  3/2  -2   1     -31.28254524        25846.147     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38374909       -21241.454    -1.000
   6   3s1/2  1/2  -1   2      -3.38374803        21241.454     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65073252        -2971.043    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073216         -990.366    -0.333
   6   3p1/2 -1/2   1   5      -1.69892435        -5195.069     0.333
   6   3p3/2  1/2  -2   2      -1.65073180          990.329     0.333
   6   3p1/2  1/2   1   2      -1.69892471         5195.106    -0.333
   6   3p3/2  3/2  -2   2      -1.65073145         2971.043     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   6    -392.04542529     -2023733.477    -0.991
   7   1s1/2  1/2  -1   1    -392.04542527      2023733.477     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.00109558      -180157.997    -0.998
   7   2s1/2  1/2  -1   2     -43.00109520       180157.999     0.998
                                                      0.002    -0.000

   7   2p3/2 -3/2  -2   9     -35.60511919       -30276.031    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511909       -10092.015    -0.333
   7   2p1/2 -1/2   1   5     -36.12540972       -53013.350     0.332
   7   2p3/2  1/2  -2   2     -35.60511899        10092.006     0.333
   7   2p1/2  1/2   1   2     -36.12540982        53013.359    -0.332
   7   2p3/2  3/2  -2   1     -35.60511889        30276.032     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94569581       -25402.746    -1.000
   7   3s1/2  1/2  -1   2      -3.94569481        25402.745     1.000
                                                     -0.001     0.000

   7   3p3/2 -3/2  -2  14      -2.02739597        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739564        -1200.955    -0.333
   7   3p1/2 -1/2   1   5      -2.08889906        -6328.202     0.333
   7   3p3/2  1/2  -2   2      -2.02739531         1200.922     0.333
   7   3p1/2  1/2   1   2      -2.08889939         6328.235    -0.333
   7   3p3/2  3/2  -2   2      -2.02739498         3602.816     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    -430.21308079     -2312161.075    -0.990
   8   1s1/2  1/2  -1   1    -430.21308083      2312161.073     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05786956      -209109.888    -0.998
   8   2s1/2  1/2  -1   2     -48.05788123       209109.822     0.998
                                                     -0.065     0.000

   8   2p3/2 -3/2  -2   9     -40.11254015       -35186.720    -0.998
   8   2p3/2 -1/2  -2   3     -40.11254319       -11728.763    -0.333
   8   2p1/2 -1/2   1   5     -40.74614274       -61883.554     0.332
   8   2p3/2  1/2  -2   3     -40.11254624        11729.047     0.333
   8   2p1/2  1/2   1   2     -40.74613976        61883.281    -0.332
   8   2p3/2  3/2  -2   2     -40.11254929        35186.709     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49653759       -29947.287    -1.000
   8   3s1/2  1/2  -1   3      -4.49656500        29947.315     1.000
                                                      0.028    -0.000

   8   3p3/2 -3/2  -2  14      -2.38915179        -4286.389    -1.000
   8   3p3/2 -1/2  -2   3      -2.38916067        -1428.379    -0.334
   8   3p1/2 -1/2   1   5      -2.46592141        -7566.093     0.333
   8   3p3/2  1/2  -2   3      -2.38916954         1429.216     0.333
   8   3p1/2  1/2   1   3      -2.46591249         7565.250    -0.333
   8   3p3/2  3/2  -2   3      -2.38917842         4286.395     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.038
                                      (S)            -0.039
  *********************************************************


          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       -0.0318342675
                  INT       -0.0318342675     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001800
                  INT       -0.0000001800     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000005
                  INT        0.0000000005     RAT   1.0000000838
 IT   2  charge   DNS       -0.0392962457
                  INT       -0.0392962457     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000004946
                  INT       -0.0000004946     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001266
                  INT       -0.0000001266     RAT   1.0000000003
 IT   3  charge   DNS       -0.0197932698
                  INT       -0.0197932698     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000044725
                  INT       -0.0000044725     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000967
                  INT        0.0000000967     RAT   1.0000000000
 IT   4  charge   DNS        0.0014221856
                  INT        0.0014221856     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000045478
                  INT       -0.0000045478     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000555
                  INT        0.0000000555     RAT   0.9999999990
 IT   5  charge   DNS       -0.0320007298
                  INT       -0.0320007298     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001368
                  INT       -0.0000001368     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000038
                  INT       -0.0000000038     RAT   1.0000000039
 IT   6  charge   DNS       -0.0420107339
                  INT       -0.0420107339     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000012853
                  INT       -0.0000012853     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000021
                  INT        0.0000000021     RAT   0.9999999950
 IT   7  charge   DNS       -0.0251659074
                  INT       -0.0251659074     RAT   1.0000000000
 IT   7  spin     DNS       -0.0000002920
                  INT       -0.0000002920     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000668
                  INT       -0.0000000668     RAT   0.9999999995
 IT   8  charge   DNS       -0.0039389500
                  INT       -0.0039389500     RAT   1.0000000000
 IT   8  spin     DNS        0.0000080371
                  INT        0.0000080371     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001687
                  INT       -0.0000001687     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002242
 <SCF>:     TOTDOSEF    33.7342892914  TOTDOSEFX   33.7342892914

 <CHRDNS>:  TOTNOS       9.0000002242  DQ           0.0000002242
 <CHRDNS>:  TOTDOS      33.7342892914  TOTDOSX     33.7342892914


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

 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    0.69784426


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3863   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28203274 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7370   0.6866   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0006  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0006  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.19093390 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5968   0.7500   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   18.6439   3.5881   -0.0005  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3968   0.0639   -0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0005  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.83924435 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.00
  p    2.5595   0.7869   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   19.9872   4.6037   -0.0001  -0.0001   0.00001  0.00000     0.00 cor    0.00
  f    0.3813   0.0610    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846   -0.0002  -0.0001   0.00001  0.00000    -0.01 v+c   -0.00
 E_band         3.48417454 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400    0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0000  -0.0000  -0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27901996 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.6450   0.6959   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.5034   2.5954    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4141   0.0674   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0002  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.18370658 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5155   0.7582   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   18.4383   3.5874    0.0004  -0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3975   0.0643   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0004  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         2.83086700 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.04
  p    2.4850   0.7937   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0004   0.0003   0.00015 -0.00000    -0.00 cor   -0.04
  f    0.3819   0.0614   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0005   0.0004   0.00015 -0.00000     0.02 v+c   -0.02
 E_band         3.47789048 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0000           -0.00000
 E_band         4.89185344 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384318864899     
 <SCF>:   QEL    21.910820536587106     
 <SCF>:   QEL    23.004044630328689     
 <SCF>:   QEL    24.084588034685705     
 <SCF>:   QEL    12.994824118542001     
 <SCF>:   QEL    21.917050922992967     
 <SCF>:   QEL    23.009827402190783     
 <SCF>:   QEL    24.090486966401773     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459   0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.1277D-06     B =  1.6759D-07
     rms-error for type  2:  V =  1.8907D-07     B =  1.5599D-06
     rms-error for type  3:  V =  1.8299D-06     B =  3.8899D-06
     rms-error for type  4:  V =  7.2976D-07     B =  4.6978D-06
     rms-error for type  5:  V =  1.1222D-06     B =  2.7173D-07
     rms-error for type  6:  V =  5.0485D-07     B =  1.9619D-06
     rms-error for type  7:  V =  5.2073D-07     B =  2.1165D-06
     rms-error for type  8:  V =  9.7252D-07     B =  6.2949D-06
     iter.  88     average:  V =  1.8299D-06     B =  6.2949D-06

     execution time for last iteration        11.102 sec


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


 *******************************************************************************
  88 ERR 0.183E-05 0.629E-05 EF  0.69784 -0.00000 D  33.734 M   0.0000  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634816     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146255     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702013
          Ti     2  22   2  p  3/2     -31.279017     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042247     2     2    core     -
          V      3  23   2  s  1/2     -42.997827     2     4    core     -
          V      3  23   2  p  1/2     -36.122153
          V      3  23   2  p  3/2     -35.601862     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210970     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055881     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744138
          Cr     4  24   2  p  3/2     -40.110543     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638082     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149814     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705540
          Ti     6  22   2  p  3/2     -31.282546     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045426     2     2    core     -
          V      7  23   2  s  1/2     -43.001096     2     4    core     -
          V      7  23   2  p  1/2     -36.125410
          V      7  23   2  p  3/2     -35.605119     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027396     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213081     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057876     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746142
          Cr     8  24   2  p  3/2     -40.112545     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593522      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593517       345273.056     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692400       -23342.782    -1.000
   1   2s1/2  1/2  -1   1      -6.75692396        23342.782     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96775378        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775376        -1181.747    -0.333
   1   2p1/2 -1/2   1   6      -4.00008940        -6007.467     0.333
   1   2p3/2  1/2  -2   2      -3.96775374         1181.744     0.333
   1   2p1/2  1/2   1   2      -4.00008942         6007.471    -0.333
   1   2p3/2  3/2  -2   1      -3.96775372         3545.237     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    -355.63481607     -1761354.782    -0.992
   2   1s1/2  1/2  -1   1    -355.63481606      1761354.782     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14625546      -154129.379    -0.999
   2   2s1/2  1/2  -1   2     -38.14625510       154129.381     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901731       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901722        -8615.413    -0.333
   2   2p1/2 -1/2   1   6     -31.70201306       -45067.662     0.332
   2   2p3/2  1/2  -2   2     -31.27901712         8615.403     0.333
   2   2p1/2  1/2   1   2     -31.70201316        45067.671    -0.332
   2   2p3/2  3/2  -2   1     -31.27901703        25846.223     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107342       -21236.605    -1.000
   2   3s1/2  1/2  -1   2      -3.38107238        21236.605     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64830721        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830687         -989.995    -0.333
   2   3p1/2 -1/2   1   5      -1.69647638        -5193.173     0.333
   2   3p3/2  1/2  -2   2      -1.64830653          989.959     0.333
   2   3p1/2  1/2   1   2      -1.69647672         5193.209    -0.333
   2   3p3/2  3/2  -2   2      -1.64830619         2969.931     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    -392.04224660     -2023733.445    -0.991
   3   1s1/2  1/2  -1   1    -392.04224659      2023733.445     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782865      -180157.972    -0.998
   3   2s1/2  1/2  -1   2     -42.99782614       180157.986     0.998
                                                      0.014    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186307       -30276.049    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186242       -10092.049    -0.333
   3   2p1/2 -1/2   1   5     -36.12215293       -53013.359     0.332
   3   2p3/2  1/2  -2   7     -35.60186176        10091.985     0.333
   3   2p1/2  1/2   1   2     -36.12215357        53013.421    -0.332
   3   2p3/2  3/2  -2   2     -35.60186110        30276.052     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94302106       -25399.040    -1.000
   3   3s1/2  1/2  -1   3      -3.94301454        25399.035     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.02489698        -3601.918    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489485        -1200.744    -0.333
   3   3p1/2 -1/2   1   5      -2.08637804        -6326.584     0.333
   3   3p3/2  1/2  -2   2      -2.02489272         1200.534     0.333
   3   3p1/2  1/2   1   2      -2.08638017         6326.796    -0.333
   3   3p3/2  3/2  -2   2      -2.02489060         3601.917     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.010
                                      (S)             0.010
  *********************************************************


          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    -430.21096999     -2312160.709    -0.990
   4   1s1/2  1/2  -1   1    -430.21096995      2312160.709     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05588219      -209109.680    -0.998
   4   2s1/2  1/2  -1   2     -48.05588039       209109.690     0.998
                                                      0.010    -0.000

   4   2p3/2 -3/2  -2   9     -40.11054335       -35186.672    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054288       -11728.913    -0.333
   4   2p1/2 -1/2   1   5     -40.74413809       -61883.324     0.332
   4   2p3/2  1/2  -2   2     -40.11054240        11728.869     0.333
   4   2p1/2  1/2   1   2     -40.74413855        61883.366    -0.332
   4   2p3/2  3/2  -2   2     -40.11054193        35186.674     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49480382       -29945.306    -1.000
   4   3s1/2  1/2  -1   2      -4.49479964        29945.301     1.000
                                                     -0.005     0.000

   4   3p3/2 -3/2  -2  14      -2.38751747        -4285.865    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751612        -1428.685    -0.333
   4   3p1/2 -1/2   1   5      -2.46425512        -7564.715     0.333
   4   3p3/2  1/2  -2   2      -2.38751476         1428.558     0.333
   4   3p1/2  1/2   1   2      -2.46425648         7564.844    -0.333
   4   3p3/2  3/2  -2   2      -2.38751341         4285.864     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          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    -109.39919108      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919108       345273.551     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933978       -23344.556    -1.000
   5   2s1/2  1/2  -1   1      -6.75933977        23344.556     1.000
                                                     -0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019340        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019339        -1181.888    -0.333
   5   2p1/2 -1/2   1   6      -4.00253321        -6008.181     0.333
   5   2p3/2  1/2  -2   2      -3.97019339         1181.887     0.333
   5   2p1/2  1/2   1   2      -4.00253322         6008.182    -0.333
   5   2p3/2  3/2  -2   1      -3.97019339         3545.662     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    -355.63808226     -1761354.545    -0.992
   6   1s1/2  1/2  -1   1    -355.63808225      1761354.545     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981435      -154129.235    -0.999
   6   2s1/2  1/2  -1   1     -38.14981414       154129.236     0.999
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2  10     -31.28254565       -25846.147    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254560        -8615.385    -0.333
   6   2p1/2 -1/2   1   6     -31.70553995       -45067.527     0.332
   6   2p3/2  1/2  -2   2     -31.28254554         8615.379     0.333
   6   2p1/2  1/2   1   2     -31.70554001        45067.533    -0.332
   6   2p3/2  3/2  -2   1     -31.28254548        25846.147     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38374897       -21241.455    -1.000
   6   3s1/2  1/2  -1   2      -3.38374832        21241.455     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65073238        -2971.043    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073217         -990.359    -0.333
   6   3p1/2 -1/2   1   5      -1.69892450        -5195.076     0.333
   6   3p3/2  1/2  -2   2      -1.65073195          990.336     0.333
   6   3p1/2  1/2   1   2      -1.69892471         5195.099    -0.333
   6   3p3/2  3/2  -2   2      -1.65073173         2971.043     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   6    -392.04542561     -2023733.477    -0.991
   7   1s1/2  1/2  -1   1    -392.04542559      2023733.477     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.00109571      -180157.998    -0.998
   7   2s1/2  1/2  -1   1     -43.00109551       180157.999     0.998
                                                      0.001    -0.000

   7   2p3/2 -3/2  -2   9     -35.60511935       -30276.032    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511930       -10092.013    -0.333
   7   2p1/2 -1/2   1   5     -36.12540998       -53013.352     0.332
   7   2p3/2  1/2  -2   2     -35.60511924        10092.008     0.333
   7   2p1/2  1/2   1   2     -36.12541003        53013.357    -0.332
   7   2p3/2  3/2  -2   1     -35.60511919        30276.032     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94569567       -25402.746    -1.000
   7   3s1/2  1/2  -1   2      -3.94569513        25402.746     1.000
                                                     -0.000     0.000

   7   3p3/2 -3/2  -2  14      -2.02739582        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739564        -1200.948    -0.333
   7   3p1/2 -1/2   1   5      -2.08889921        -6328.210     0.333
   7   3p3/2  1/2  -2   2      -2.02739546         1200.930     0.333
   7   3p1/2  1/2   1   2      -2.08889939         6328.228    -0.333
   7   3p3/2  3/2  -2   2      -2.02739528         3602.816     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    -430.21308117     -2312161.075    -0.990
   8   1s1/2  1/2  -1   1    -430.21308121      2312161.074     0.990
                                                     -0.002     0.000

   8   2s1/2 -1/2  -1   7     -48.05787044      -209109.884    -0.998
   8   2s1/2  1/2  -1   2     -48.05788082       209109.826     0.998
                                                     -0.058     0.000

   8   2p3/2 -3/2  -2   9     -40.11254091       -35186.719    -0.998
   8   2p3/2 -1/2  -2   3     -40.11254361       -11728.779    -0.333
   8   2p1/2 -1/2   1   5     -40.74614283       -61883.539     0.332
   8   2p3/2  1/2  -2   2     -40.11254632        11729.031     0.333
   8   2p1/2  1/2   1   2     -40.74614018        61883.296    -0.332
   8   2p3/2  3/2  -2   2     -40.11254903        35186.710     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49653916       -29947.289    -1.000
   8   3s1/2  1/2  -1   3      -4.49656356        29947.314     1.000
                                                      0.025    -0.000

   8   3p3/2 -3/2  -2  14      -2.38915331        -4286.389    -1.000
   8   3p3/2 -1/2  -2   3      -2.38916122        -1428.425    -0.333
   8   3p1/2 -1/2   1   5      -2.46592098        -7566.047     0.333
   8   3p3/2  1/2  -2   3      -2.38916912         1429.170     0.333
   8   3p1/2  1/2   1   3      -2.46591304         7565.296    -0.333
   8   3p3/2  3/2  -2   3      -2.38917703         4286.395     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.034
                                      (S)            -0.035
  *********************************************************


          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       -0.0318342692
                  INT       -0.0318342692     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001478
                  INT       -0.0000001478     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000006
                  INT        0.0000000006     RAT   1.0000000114
 IT   2  charge   DNS       -0.0392962249
                  INT       -0.0392962249     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000003274
                  INT       -0.0000003274     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001111
                  INT       -0.0000001111     RAT   0.9999999999
 IT   3  charge   DNS       -0.0197932595
                  INT       -0.0197932595     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000038976
                  INT       -0.0000038976     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000902
                  INT        0.0000000902     RAT   1.0000000002
 IT   4  charge   DNS        0.0014221820
                  INT        0.0014221820     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000046823
                  INT       -0.0000046823     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000579
                  INT        0.0000000579     RAT   1.0000000002
 IT   5  charge   DNS       -0.0320007309
                  INT       -0.0320007309     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000001083
                  INT       -0.0000001083     RAT   1.0000000002
 IT   5  orbital  DNS       -0.0000000030
                  INT       -0.0000000030     RAT   0.9999999899
 IT   6  charge   DNS       -0.0420107197
                  INT       -0.0420107197     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000010409
                  INT       -0.0000010409     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000095
                  INT        0.0000000095     RAT   0.9999999999
 IT   7  charge   DNS       -0.0251658981
                  INT       -0.0251658981     RAT   1.0000000000
 IT   7  spin     DNS        0.0000000503
                  INT        0.0000000503     RAT   1.0000000002
 IT   7  orbital  DNS       -0.0000000633
                  INT       -0.0000000633     RAT   1.0000000001
 IT   8  charge   DNS       -0.0039389552
                  INT       -0.0039389552     RAT   1.0000000000
 IT   8  spin     DNS        0.0000075115
                  INT        0.0000075115     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001532
                  INT       -0.0000001532     RAT   1.0000000003

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000013182
 <SCF>:     TOTDOSEF    33.7342827617  TOTDOSEFX   33.7342827617

 <CHRDNS>:  TOTNOS       9.0000013182  DQ           0.0000013182
 <CHRDNS>:  TOTDOS      33.7342827617  TOTDOSX     33.7342827617


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000132 els.
 E_F CORRECTION     -0.00000004
 NEW FERMI ENERGY    0.69784422


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3863   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28203263 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7370   0.6866   -0.0001  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0005  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0006  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.19093385 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5968   0.7500   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6439   3.5881   -0.0004  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3968   0.0639    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0005  -0.0001   0.00002  0.00000    -0.01 v+c    0.00
 E_band         2.83924419 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5595   0.7869   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   19.9872   4.6037   -0.0001  -0.0001  -0.00001  0.00000     0.00 cor    0.01
  f    0.3813   0.0610    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846   -0.0001  -0.0001  -0.00001  0.00000    -0.01 v+c   -0.00
 E_band         3.48417435 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0000  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0000  -0.0000  -0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27901984 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.6450   0.6959   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.5034   2.5954    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4141   0.0674   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.18370651 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5155   0.7582   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   18.4383   3.5874    0.0004  -0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3975   0.0643   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0004  -0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.83086692 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.4850   0.7937   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0004   0.0003   0.00013 -0.00000    -0.00 cor   -0.03
  f    0.3819   0.0614   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0004   0.0003   0.00014 -0.00000     0.02 v+c   -0.02
 E_band         3.47789023 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0000           -0.00000
 E_band         4.89185318 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384288768268     
 <SCF>:   QEL    21.910820647358790     
 <SCF>:   QEL    23.004044571980582     
 <SCF>:   QEL    24.084588011167963     
 <SCF>:   QEL    12.994824061837161     
 <SCF>:   QEL    21.917051019070147     
 <SCF>:   QEL    23.009827502715421     
 <SCF>:   QEL    24.090486821700068     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.0274D-06     B =  2.7411D-07
     rms-error for type  2:  V =  1.4224D-06     B =  1.0692D-06
     rms-error for type  3:  V =  8.5176D-07     B =  2.9076D-06
     rms-error for type  4:  V =  9.1669D-07     B =  4.2568D-06
     rms-error for type  5:  V =  1.4414D-06     B =  1.4080D-07
     rms-error for type  6:  V =  8.9207D-07     B =  1.0365D-06
     rms-error for type  7:  V =  1.6677D-06     B =  1.7837D-06
     rms-error for type  8:  V =  9.9833D-07     B =  5.9508D-06
     iter.  89     average:  V =  1.6677D-06     B =  5.9508D-06

     execution time for last iteration        11.107 sec


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


 *******************************************************************************
  89 ERR 0.167E-05 0.595E-05 EF  0.69784 -0.00000 D  33.734 M   0.0000  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634816     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146255     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702013
          Ti     2  22   2  p  3/2     -31.279017     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042247     2     2    core     -
          V      3  23   2  s  1/2     -42.997828     2     4    core     -
          V      3  23   2  p  1/2     -36.122154
          V      3  23   2  p  3/2     -35.601862     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210970     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055881     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744139
          Cr     4  24   2  p  3/2     -40.110543     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638082     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149814     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705540
          Ti     6  22   2  p  3/2     -31.282546     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045426     2     2    core     -
          V      7  23   2  s  1/2     -43.001096     2     4    core     -
          V      7  23   2  p  1/2     -36.125410
          V      7  23   2  p  3/2     -35.605119     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027396     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213082     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057876     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746142
          Cr     8  24   2  p  3/2     -40.112545     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593531      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593528       345273.056     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692407       -23342.782    -1.000
   1   2s1/2  1/2  -1   1      -6.75692403        23342.782     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96775384        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775383        -1181.747    -0.333
   1   2p1/2 -1/2   1   6      -4.00008947        -6007.468     0.333
   1   2p3/2  1/2  -2   2      -3.96775382         1181.744     0.333
   1   2p1/2  1/2   1   2      -4.00008949         6007.470    -0.333
   1   2p3/2  3/2  -2   1      -3.96775380         3545.237     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    -355.63481632     -1761354.782    -0.992
   2   1s1/2  1/2  -1   1    -355.63481632      1761354.782     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14625557      -154129.379    -0.999
   2   2s1/2  1/2  -1   2     -38.14625529       154129.381     0.999
                                                      0.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901744       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901737        -8615.412    -0.333
   2   2p1/2 -1/2   1   6     -31.70201324       -45067.663     0.332
   2   2p3/2  1/2  -2   2     -31.27901730         8615.404     0.333
   2   2p1/2  1/2   1   2     -31.70201331        45067.670    -0.332
   2   2p3/2  3/2  -2   1     -31.27901722        25846.223     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107337       -21236.605    -1.000
   2   3s1/2  1/2  -1   2      -3.38107255        21236.605     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64830715        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830689         -989.991    -0.333
   2   3p1/2 -1/2   1   5      -1.69647647        -5193.177     0.333
   2   3p3/2  1/2  -2   2      -1.64830662          989.963     0.333
   2   3p1/2  1/2   1   2      -1.69647674         5193.205    -0.333
   2   3p3/2  3/2  -2   2      -1.64830635         2969.931     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    -392.04224699     -2023733.445    -0.991
   3   1s1/2  1/2  -1   1    -392.04224698      2023733.445     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782870      -180157.974    -0.998
   3   2s1/2  1/2  -1   2     -42.99782657       180157.986     0.998
                                                      0.012    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186318       -30276.050    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186262       -10092.044    -0.333
   3   2p1/2 -1/2   1   5     -36.12215324       -53013.364     0.332
   3   2p3/2  1/2  -2   7     -35.60186207        10091.990     0.333
   3   2p1/2  1/2   1   2     -36.12215378        53013.416    -0.332
   3   2p3/2  3/2  -2   2     -35.60186151        30276.052     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94302063       -25399.040    -1.000
   3   3s1/2  1/2  -1   3      -3.94301512        25399.036     1.000
                                                     -0.004     0.000

   3   3p3/2 -3/2  -2  14      -2.02489655        -3601.918    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489475        -1200.728    -0.333
   3   3p1/2 -1/2   1   5      -2.08637827        -6326.601     0.333
   3   3p3/2  1/2  -2   2      -2.02489295         1200.550     0.333
   3   3p1/2  1/2   1   2      -2.08638007         6326.779    -0.333
   3   3p3/2  3/2  -2   2      -2.02489116         3601.917     1.000
                                                     -0.000     0.000

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


          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    -430.21097031     -2312160.709    -0.990
   4   1s1/2  1/2  -1   1    -430.21097028      2312160.709     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05588278      -209109.678    -0.998
   4   2s1/2  1/2  -1   2     -48.05588013       209109.692     0.998
                                                      0.015    -0.000

   4   2p3/2 -3/2  -2   9     -40.11054386       -35186.672    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054317       -11728.923    -0.333
   4   2p1/2 -1/2   1   5     -40.74413816       -61883.314     0.332
   4   2p3/2  1/2  -2   7     -40.11054248        11728.859     0.333
   4   2p1/2  1/2   1   2     -40.74413884        61883.376    -0.332
   4   2p3/2  3/2  -2   2     -40.11054178        35186.674     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49480485       -29945.307    -1.000
   4   3s1/2  1/2  -1   3      -4.49479870        29945.300     1.000
                                                     -0.007     0.000

   4   3p3/2 -3/2  -2  14      -2.38751846        -4285.865    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751647        -1428.715    -0.333
   4   3p1/2 -1/2   1   5      -2.46425484        -7564.685     0.333
   4   3p3/2  1/2  -2   2      -2.38751448         1428.528     0.333
   4   3p1/2  1/2   1   2      -2.46425684         7564.874    -0.333
   4   3p3/2  3/2  -2   2      -2.38751249         4285.864     1.000
                                                      0.000     0.000

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


          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    -109.39919117      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919117       345273.551     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933984       -23344.557    -1.000
   5   2s1/2  1/2  -1   1      -6.75933984        23344.557     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97019346        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019346        -1181.887    -0.333
   5   2p1/2 -1/2   1   6      -4.00253328        -6008.181     0.333
   5   2p3/2  1/2  -2   2      -3.97019346         1181.887     0.333
   5   2p1/2  1/2   1   2      -4.00253328         6008.181    -0.333
   5   2p3/2  3/2  -2   1      -3.97019346         3545.662     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    -355.63808250     -1761354.545    -0.992
   6   1s1/2  1/2  -1   1    -355.63808249      1761354.545     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981444      -154129.235    -0.999
   6   2s1/2  1/2  -1   1     -38.14981434       154129.236     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28254576       -25846.147    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254573        -8615.384    -0.333
   6   2p1/2 -1/2   1   6     -31.70554012       -45067.529     0.332
   6   2p3/2  1/2  -2   2     -31.28254571         8615.381     0.333
   6   2p1/2  1/2   1   2     -31.70554014        45067.531    -0.332
   6   2p3/2  3/2  -2   1     -31.28254568        25846.147     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38374886       -21241.455    -1.000
   6   3s1/2  1/2  -1   2      -3.38374855        21241.455     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65073227        -2971.043    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073216         -990.353    -0.333
   6   3p1/2 -1/2   1   5      -1.69892461        -5195.082     0.333
   6   3p3/2  1/2  -2   6      -1.65073206          990.342     0.333
   6   3p1/2  1/2   1   2      -1.69892471         5195.093    -0.333
   6   3p3/2  3/2  -2   2      -1.65073195         2971.043     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   6    -392.04542590     -2023733.477    -0.991
   7   1s1/2  1/2  -1   1    -392.04542589      2023733.477     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.00109581      -180157.998    -0.998
   7   2s1/2  1/2  -1   1     -43.00109576       180157.999     0.998
                                                      0.000    -0.000

   7   2p3/2 -3/2  -2   9     -35.60511948       -30276.032    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511947       -10092.011    -0.333
   7   2p1/2 -1/2   1   6     -36.12541019       -53013.354     0.332
   7   2p3/2  1/2  -2   2     -35.60511945        10092.010     0.333
   7   2p1/2  1/2   1   2     -36.12541020        53013.356    -0.332
   7   2p3/2  3/2  -2   1     -35.60511944        30276.032     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.94569552       -25402.746    -1.000
   7   3s1/2  1/2  -1   2      -3.94569538        25402.746     1.000
                                                      0.000    -0.000

   7   3p3/2 -3/2  -2  14      -2.02739568        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739563        -1200.941    -0.333
   7   3p1/2 -1/2   1   5      -2.08889933        -6328.217     0.333
   7   3p3/2  1/2  -2   7      -2.02739558         1200.936     0.333
   7   3p1/2  1/2   1   2      -2.08889938         6328.221    -0.333
   7   3p3/2  3/2  -2   2      -2.02739553         3602.816     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    -430.21308157     -2312161.075    -0.990
   8   1s1/2  1/2  -1   1    -430.21308160      2312161.074     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05787119      -209109.882    -0.998
   8   2s1/2  1/2  -1   2     -48.05788048       209109.830     0.998
                                                     -0.052     0.000

   8   2p3/2 -3/2  -2   9     -40.11254157       -35186.719    -0.998
   8   2p3/2 -1/2  -2   3     -40.11254399       -11728.792    -0.333
   8   2p1/2 -1/2   1   5     -40.74614293       -61883.526     0.332
   8   2p3/2  1/2  -2   2     -40.11254641        11729.018     0.333
   8   2p1/2  1/2   1   2     -40.74614056        61883.309    -0.332
   8   2p3/2  3/2  -2   2     -40.11254884        35186.710     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49654049       -29947.291    -1.000
   8   3s1/2  1/2  -1   3      -4.49656235        29947.313     1.000
                                                      0.022    -0.000

   8   3p3/2 -3/2  -2  14      -2.38915459        -4286.390    -1.000
   8   3p3/2 -1/2  -2   3      -2.38916168        -1428.464    -0.333
   8   3p1/2 -1/2   1   5      -2.46592062        -7566.009     0.333
   8   3p3/2  1/2  -2   3      -2.38916877         1429.132     0.333
   8   3p1/2  1/2   1   3      -2.46591351         7565.335    -0.333
   8   3p3/2  3/2  -2   3      -2.38917585         4286.395     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.031
                                      (S)            -0.031
  *********************************************************


          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       -0.0318342677
                  INT       -0.0318342677     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001206
                  INT       -0.0000001206     RAT   0.9999999999
 IT   1  orbital  DNS        0.0000000008
                  INT        0.0000000008     RAT   0.9999999355
 IT   2  charge   DNS       -0.0392962335
                  INT       -0.0392962335     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000001885
                  INT       -0.0000001885     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000980
                  INT       -0.0000000980     RAT   0.9999999999
 IT   3  charge   DNS       -0.0197932638
                  INT       -0.0197932638     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000034143
                  INT       -0.0000034143     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000846
                  INT        0.0000000846     RAT   1.0000000003
 IT   4  charge   DNS        0.0014221845
                  INT        0.0014221845     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000047897
                  INT       -0.0000047897     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000596
                  INT        0.0000000596     RAT   0.9999999999
 IT   5  charge   DNS       -0.0320007295
                  INT       -0.0320007295     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000844
                  INT       -0.0000000844     RAT   1.0000000002
 IT   5  orbital  DNS       -0.0000000024
                  INT       -0.0000000024     RAT   1.0000000066
 IT   6  charge   DNS       -0.0420107253
                  INT       -0.0420107253     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000008383
                  INT       -0.0000008383     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000159
                  INT        0.0000000159     RAT   1.0000000006
 IT   7  charge   DNS       -0.0251659039
                  INT       -0.0251659039     RAT   1.0000000000
 IT   7  spin     DNS        0.0000003394
                  INT        0.0000003394     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000605
                  INT       -0.0000000605     RAT   0.9999999999
 IT   8  charge   DNS       -0.0039389514
                  INT       -0.0039389514     RAT   1.0000000000
 IT   8  spin     DNS        0.0000070643
                  INT        0.0000070643     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001403
                  INT       -0.0000001403     RAT   0.9999999998

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000008676
 <SCF>:     TOTDOSEF    33.7342894606  TOTDOSEFX   33.7342894606

 <CHRDNS>:  TOTNOS       9.0000008676  DQ           0.0000008676
 <CHRDNS>:  TOTDOS      33.7342894606  TOTDOSX     33.7342894606


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000087 els.
 E_F CORRECTION     -0.00000003
 NEW FERMI ENERGY    0.69784419


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28203257 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7370   0.6866   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0005  -0.0000   0.00003 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0005  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.19093377 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5968   0.7500   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6439   3.5881   -0.0004  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3968   0.0639    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0005  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.83924411 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5595   0.7869   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   19.9872   4.6037    0.0000  -0.0001  -0.00002  0.00000     0.00 cor    0.01
  f    0.3813   0.0610    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846   -0.0000  -0.0001  -0.00002  0.00000    -0.01 v+c    0.00
 E_band         3.48417423 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27901977 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.6450   0.6959   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.5034   2.5954    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4141   0.0674   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.18370646 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.5155   0.7582   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   18.4383   3.5874    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3975   0.0643   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0004   0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.83086676 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.4850   0.7937   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0003   0.0003   0.00012 -0.00000    -0.00 cor   -0.03
  f    0.3819   0.0614   -0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0004   0.0003   0.00012 -0.00000     0.02 v+c   -0.02
 E_band         3.47789014 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0000           -0.00000
 E_band         4.89185300 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384315602106     
 <SCF>:   QEL    21.910820650074498     
 <SCF>:   QEL    23.004044570872750     
 <SCF>:   QEL    24.084588012406794     
 <SCF>:   QEL    12.994824075444855     
 <SCF>:   QEL    21.917051063873156     
 <SCF>:   QEL    23.009827389040115     
 <SCF>:   QEL    24.090486844818056     

          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  12.98838  -0.01162  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404   0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459   0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  4.8188D-07     B =  5.6240D-07
     rms-error for type  2:  V =  1.4786D-06     B =  6.7009D-07
     rms-error for type  3:  V =  6.7001D-07     B =  2.0946D-06
     rms-error for type  4:  V =  9.5852D-07     B =  3.8033D-06
     rms-error for type  5:  V =  8.5347D-07     B =  4.2908D-07
     rms-error for type  6:  V =  1.6570D-06     B =  2.9984D-07
     rms-error for type  7:  V =  5.0211D-07     B =  1.5027D-06
     rms-error for type  8:  V =  8.5398D-07     B =  5.5527D-06
     iter.  90     average:  V =  1.6570D-06     B =  5.5527D-06

     execution time for last iteration        11.109 sec


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


 *******************************************************************************
  90 ERR 0.166E-05 0.555E-05 EF  0.69784 -0.00000 D  33.734 M   0.0000  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000090
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634816     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146255     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702013
          Ti     2  22   2  p  3/2     -31.279017     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042247     2     2    core     -
          V      3  23   2  s  1/2     -42.997828     2     4    core     -
          V      3  23   2  p  1/2     -36.122154
          V      3  23   2  p  3/2     -35.601862     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210970     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055882     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744139
          Cr     4  24   2  p  3/2     -40.110543     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638083     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149814     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705540
          Ti     6  22   2  p  3/2     -31.282546     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045426     2     2    core     -
          V      7  23   2  s  1/2     -43.001096     2     4    core     -
          V      7  23   2  p  1/2     -36.125410
          V      7  23   2  p  3/2     -35.605120     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027396     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213082     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057876     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746142
          Cr     8  24   2  p  3/2     -40.112545     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593536      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593533       345273.056     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692410       -23342.782    -1.000
   1   2s1/2  1/2  -1   1      -6.75692407        23342.782     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96775388        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775386        -1181.747    -0.333
   1   2p1/2 -1/2   1   6      -4.00008951        -6007.468     0.333
   1   2p3/2  1/2  -2   2      -3.96775385         1181.745     0.333
   1   2p1/2  1/2   1   2      -4.00008952         6007.470    -0.333
   1   2p3/2  3/2  -2   1      -3.96775384         3545.237     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    -355.63481643     -1761354.782    -0.992
   2   1s1/2  1/2  -1   1    -355.63481643      1761354.782     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14625559      -154129.380    -0.999
   2   2s1/2  1/2  -1   1     -38.14625535       154129.381     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901747       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901741        -8615.411    -0.333
   2   2p1/2 -1/2   1   6     -31.70201329       -45067.664     0.332
   2   2p3/2  1/2  -2   2     -31.27901735         8615.405     0.333
   2   2p1/2  1/2   1   2     -31.70201335        45067.670    -0.332
   2   2p3/2  3/2  -2   1     -31.27901728        25846.223     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107331       -21236.605    -1.000
   2   3s1/2  1/2  -1   2      -3.38107261        21236.605     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64830710        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830687         -989.989    -0.333
   2   3p1/2 -1/2   1   5      -1.69647649        -5193.179     0.333
   2   3p3/2  1/2  -2   2      -1.64830664          989.965     0.333
   2   3p1/2  1/2   1   2      -1.69647672         5193.203    -0.333
   2   3p3/2  3/2  -2   2      -1.64830641         2969.931     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:  0.00000000

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04224714     -2023733.445    -0.991
   3   1s1/2  1/2  -1   1    -392.04224713      2023733.445     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782867      -180157.975    -0.998
   3   2s1/2  1/2  -1   2     -42.99782674       180157.985     0.998
                                                      0.011    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186318       -30276.050    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186267       -10092.041    -0.333
   3   2p1/2 -1/2   1   5     -36.12215334       -53013.366     0.332
   3   2p3/2  1/2  -2   7     -35.60186217        10091.992     0.333
   3   2p1/2  1/2   1   2     -36.12215383        53013.414    -0.332
   3   2p3/2  3/2  -2   2     -35.60186166        30276.051     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94302038       -25399.040    -1.000
   3   3s1/2  1/2  -1   3      -3.94301538        25399.036     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.02489630        -3601.918    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489467        -1200.720    -0.333
   3   3p1/2 -1/2   1   5      -2.08637835        -6326.609     0.333
   3   3p3/2  1/2  -2   2      -2.02489304         1200.559     0.333
   3   3p1/2  1/2   1   2      -2.08637999         6326.771    -0.333
   3   3p3/2  3/2  -2   2      -2.02489141         3601.917     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:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21097049     -2312160.709    -0.990
   4   1s1/2  1/2  -1   1    -430.21097045      2312160.710     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05588304      -209109.677    -0.998
   4   2s1/2  1/2  -1   2     -48.05587998       209109.694     0.998
                                                      0.017    -0.000

   4   2p3/2 -3/2  -2   9     -40.11054409       -35186.672    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054329       -11728.928    -0.333
   4   2p1/2 -1/2   1   5     -40.74413818       -61883.309     0.332
   4   2p3/2  1/2  -2   7     -40.11054249        11728.854     0.333
   4   2p1/2  1/2   1   2     -40.74413896        61883.381    -0.332
   4   2p3/2  3/2  -2   2     -40.11054169        35186.675     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49480533       -29945.307    -1.000
   4   3s1/2  1/2  -1   3      -4.49479821        29945.300     1.000
                                                     -0.008     0.000

   4   3p3/2 -3/2  -2  14      -2.38751893        -4285.865    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751663        -1428.730    -0.333
   4   3p1/2 -1/2   1   5      -2.46425468        -7564.670     0.333
   4   3p3/2  1/2  -2   2      -2.38751433         1428.513     0.333
   4   3p1/2  1/2   1   2      -2.46425700         7564.889    -0.333
   4   3p3/2  3/2  -2   2      -2.38751202         4285.864     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    -109.39919121      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919121       345273.551     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933987       -23344.557    -1.000
   5   2s1/2  1/2  -1   1      -6.75933987        23344.557     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97019349        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019349        -1181.887    -0.333
   5   2p1/2 -1/2   1   6      -4.00253331        -6008.181     0.333
   5   2p3/2  1/2  -2   2      -3.97019349         1181.887     0.333
   5   2p1/2  1/2   1   2      -4.00253331         6008.181    -0.333
   5   2p3/2  3/2  -2   1      -3.97019349         3545.662     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    -355.63808260     -1761354.545    -0.992
   6   1s1/2  1/2  -1   1    -355.63808259      1761354.545     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981444      -154129.235    -0.999
   6   2s1/2  1/2  -1   1     -38.14981439       154129.236     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28254578       -25846.147    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254577        -8615.383    -0.333
   6   2p1/2 -1/2   1   6     -31.70554016       -45067.529     0.332
   6   2p3/2  1/2  -2   2     -31.28254575         8615.382     0.333
   6   2p1/2  1/2   1   2     -31.70554018        45067.531    -0.332
   6   2p3/2  3/2  -2   1     -31.28254574        25846.147     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38374878       -21241.455    -1.000
   6   3s1/2  1/2  -1   2      -3.38374862        21241.455     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65073219        -2971.043    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073213         -990.350    -0.333
   6   3p1/2 -1/2   1   5      -1.69892463        -5195.084     0.333
   6   3p3/2  1/2  -2   6      -1.65073208          990.345     0.333
   6   3p1/2  1/2   1   2      -1.69892468         5195.090    -0.333
   6   3p3/2  3/2  -2   2      -1.65073202         2971.043     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   6    -392.04542602     -2023733.477    -0.991
   7   1s1/2  1/2  -1   1    -392.04542602      2023733.477     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.00109582      -180157.999    -0.998
   7   2s1/2  1/2  -1   1     -43.00109586       180157.998     0.998
                                                     -0.000     0.000

   7   2p3/2 -3/2  -2   9     -35.60511951       -30276.032    -0.998
   7   2p3/2 -1/2  -2   1     -35.60511951       -10092.011    -0.333
   7   2p1/2 -1/2   1   4     -36.12541026       -53013.355     0.332
   7   2p3/2  1/2  -2   1     -35.60511952        10092.011     0.333
   7   2p1/2  1/2   1   1     -36.12541025        53013.355    -0.332
   7   2p3/2  3/2  -2   1     -35.60511953        30276.032     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94569542       -25402.746    -1.000
   7   3s1/2  1/2  -1   2      -3.94569549        25402.746     1.000
                                                      0.000    -0.000

   7   3p3/2 -3/2  -2  14      -2.02739557        -3602.816    -1.000
   7   3p3/2 -1/2  -2   2      -2.02739559        -1200.939    -0.333
   7   3p1/2 -1/2   1   4      -2.08889937        -6328.219     0.333
   7   3p3/2  1/2  -2   2      -2.02739562         1200.939     0.333
   7   3p1/2  1/2   1   2      -2.08889934         6328.219    -0.333
   7   3p3/2  3/2  -2   2      -2.02739564         3602.816     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:  0.00000018

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21308176     -2312161.076    -0.990
   8   1s1/2  1/2  -1   1    -430.21308179      2312161.074     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05787154      -209109.880    -0.998
   8   2s1/2  1/2  -1   2     -48.05788027       209109.832     0.998
                                                     -0.049     0.000

   8   2p3/2 -3/2  -2   9     -40.11254187       -35186.719    -0.998
   8   2p3/2 -1/2  -2   3     -40.11254414       -11728.799    -0.333
   8   2p1/2 -1/2   1   5     -40.74614294       -61883.520     0.332
   8   2p3/2  1/2  -2   2     -40.11254642        11729.011     0.333
   8   2p1/2  1/2   1   2     -40.74614071        61883.316    -0.332
   8   2p3/2  3/2  -2   2     -40.11254870        35186.710     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49654114       -29947.291    -1.000
   8   3s1/2  1/2  -1   3      -4.49656169        29947.312     1.000
                                                      0.021    -0.000

   8   3p3/2 -3/2  -2  14      -2.38915522        -4286.390    -1.000
   8   3p3/2 -1/2  -2   3      -2.38916189        -1428.483    -0.333
   8   3p1/2 -1/2   1   5      -2.46592041        -7565.988     0.333
   8   3p3/2  1/2  -2   3      -2.38916855         1429.112     0.333
   8   3p1/2  1/2   1   3      -2.46591371         7565.356    -0.333
   8   3p3/2  3/2  -2   3      -2.38917521         4286.395     1.000
                                                      0.000    -0.000

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


          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       -0.0318342658
                  INT       -0.0318342658     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001066
                  INT       -0.0000001066     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000008
                  INT        0.0000000008     RAT   1.0000000122
 IT   2  charge   DNS       -0.0392962511
                  INT       -0.0392962511     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000001201
                  INT       -0.0000001201     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000913
                  INT       -0.0000000913     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932754
                  INT       -0.0197932754     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000031674
                  INT       -0.0000031674     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000817
                  INT        0.0000000817     RAT   0.9999999999
 IT   4  charge   DNS        0.0014221884
                  INT        0.0014221884     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000048352
                  INT       -0.0000048352     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000601
                  INT        0.0000000601     RAT   1.0000000002
 IT   5  charge   DNS       -0.0320007280
                  INT       -0.0320007280     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000721
                  INT       -0.0000000721     RAT   1.0000000001
 IT   5  orbital  DNS       -0.0000000021
                  INT       -0.0000000021     RAT   1.0000000027
 IT   6  charge   DNS       -0.0420107390
                  INT       -0.0420107390     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000007391
                  INT       -0.0000007391     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000193
                  INT        0.0000000193     RAT   1.0000000005
 IT   7  charge   DNS       -0.0251659101
                  INT       -0.0251659101     RAT   1.0000000000
 IT   7  spin     DNS        0.0000004886
                  INT        0.0000004886     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000593
                  INT       -0.0000000593     RAT   0.9999999996
 IT   8  charge   DNS       -0.0039389484
                  INT       -0.0039389484     RAT   1.0000000000
 IT   8  spin     DNS        0.0000068270
                  INT        0.0000068270     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001338
                  INT       -0.0000001338     RAT   1.0000000006

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998538
 <SCF>:     TOTDOSEF    33.7342989589  TOTDOSEFX   33.7342989589

 <CHRDNS>:  TOTNOS       8.9999998538  DQ          -0.0000001462
 <CHRDNS>:  TOTDOS      33.7342989589  TOTDOSX     33.7342989589


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000015 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69784420


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28203260 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7370   0.6866   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0005  -0.0000   0.00002 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0005  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.19093377 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5968   0.7500   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6439   3.5881   -0.0004  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3968   0.0639    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0005  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.83924409 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5595   0.7869   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   19.9872   4.6037    0.0000  -0.0001  -0.00003  0.00000     0.00 cor    0.01
  f    0.3813   0.0610    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846    0.0000  -0.0001  -0.00003  0.00000    -0.01 v+c    0.00
 E_band         3.48417424 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0000  -0.0000   0.00000 -0.00000     0.00 v+c    0.00
 E_band         1.27901980 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    2.6450   0.6959   -0.0000  -0.0000   0.00000  0.00000     0.00 ns    -0.00
  d   14.5034   2.5954    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4141   0.0674   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.18370644 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    2.5155   0.7582   -0.0000  -0.0000   0.00000  0.00000     0.00 ns     0.00
  d   18.4383   3.5874    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3975   0.0643   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0004   0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.83086680 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.4850   0.7937   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0003   0.0003   0.00011 -0.00000    -0.00 cor   -0.03
  f    0.3819   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0003   0.0003   0.00011 -0.00000     0.02 v+c   -0.01
 E_band         3.47789011 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0000           -0.00000
 E_band         4.89185301 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384416137890     
 <SCF>:   QEL    21.910820635709651     
 <SCF>:   QEL    23.004044490489335     
 <SCF>:   QEL    24.084588007809884     
 <SCF>:   QEL    12.994824179835616     
 <SCF>:   QEL    21.917051019967253     
 <SCF>:   QEL    23.009827415218464     
 <SCF>:   QEL    24.090486756850041     

          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  12.98838  -0.01162  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918   0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404   0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459   0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.0642D-06     B =  6.3991D-07
     rms-error for type  2:  V =  1.2077D-06     B =  4.8258D-07
     rms-error for type  3:  V =  8.9995D-07     B =  1.6956D-06
     rms-error for type  4:  V =  1.0062D-06     B =  3.4016D-06
     rms-error for type  5:  V =  7.8311D-07     B =  5.0778D-07
     rms-error for type  6:  V =  1.1115D-06     B =  7.5538D-08
     rms-error for type  7:  V =  6.9013D-07     B =  1.3668D-06
     rms-error for type  8:  V =  1.8227D-06     B =  5.1710D-06
     iter.  91     average:  V =  1.8227D-06     B =  5.1710D-06

     execution time for last iteration        11.104 sec


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


 *******************************************************************************
  91 ERR 0.182E-05 0.517E-05 EF  0.69784  0.00000 D  33.734 M   0.0000  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000090
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634817     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146256     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702013
          Ti     2  22   2  p  3/2     -31.279017     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042247     2     2    core     -
          V      3  23   2  s  1/2     -42.997828     2     4    core     -
          V      3  23   2  p  1/2     -36.122154
          V      3  23   2  p  3/2     -35.601863     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210971     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055882     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744139
          Cr     4  24   2  p  3/2     -40.110543     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970194     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638083     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149814     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705540
          Ti     6  22   2  p  3/2     -31.282546     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045426     2     2    core     -
          V      7  23   2  s  1/2     -43.001096     2     4    core     -
          V      7  23   2  p  1/2     -36.125410
          V      7  23   2  p  3/2     -35.605120     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027396     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213082     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057876     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746142
          Cr     8  24   2  p  3/2     -40.112545     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593541      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593538       345273.056     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692414       -23342.782    -1.000
   1   2s1/2  1/2  -1   1      -6.75692411        23342.782     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96775391        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775390        -1181.747    -0.333
   1   2p1/2 -1/2   1   6      -4.00008955        -6007.468     0.333
   1   2p3/2  1/2  -2   2      -3.96775389         1181.745     0.333
   1   2p1/2  1/2   1   2      -4.00008956         6007.470    -0.333
   1   2p3/2  3/2  -2   1      -3.96775388         3545.237     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    -355.63481658     -1761354.782    -0.992
   2   1s1/2  1/2  -1   1    -355.63481659      1761354.782     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14625563      -154129.380    -0.999
   2   2s1/2  1/2  -1   1     -38.14625544       154129.381     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901753       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901748        -8615.410    -0.333
   2   2p1/2 -1/2   1   6     -31.70201338       -45067.665     0.332
   2   2p3/2  1/2  -2   2     -31.27901743         8615.405     0.333
   2   2p1/2  1/2   1   2     -31.70201342        45067.669    -0.332
   2   2p3/2  3/2  -2   1     -31.27901738        25846.223     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107324       -21236.605    -1.000
   2   3s1/2  1/2  -1   2      -3.38107270        21236.605     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64830702        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830685         -989.986    -0.333
   2   3p1/2 -1/2   1   5      -1.69647653        -5193.182     0.333
   2   3p3/2  1/2  -2   2      -1.64830668          989.968     0.333
   2   3p1/2  1/2   1   2      -1.69647670         5193.200    -0.333
   2   3p3/2  3/2  -2   2      -1.64830650         2969.931     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:  0.00000000

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04224736     -2023733.445    -0.991
   3   1s1/2  1/2  -1   1    -392.04224735      2023733.445     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782863      -180157.976    -0.998
   3   2s1/2  1/2  -1   2     -42.99782700       180157.985     0.998
                                                      0.009    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186319       -30276.050    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186276       -10092.038    -0.333
   3   2p1/2 -1/2   1   5     -36.12215351       -53013.370     0.332
   3   2p3/2  1/2  -2   2     -35.60186234        10091.996     0.333
   3   2p1/2  1/2   1   2     -36.12215392        53013.410    -0.332
   3   2p3/2  3/2  -2   2     -35.60186191        30276.051     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94302001       -25399.040    -1.000
   3   3s1/2  1/2  -1   2      -3.94301579        25399.037     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.02489593        -3601.918    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489456        -1200.707    -0.333
   3   3p1/2 -1/2   1   5      -2.08637850        -6326.622     0.333
   3   3p3/2  1/2  -2   2      -2.02489318         1200.571     0.333
   3   3p1/2  1/2   1   2      -2.08637988         6326.759    -0.333
   3   3p3/2  3/2  -2   2      -2.02489180         3601.917     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          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    -430.21097072     -2312160.709    -0.990
   4   1s1/2  1/2  -1   1    -430.21097068      2312160.710     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05588344      -209109.675    -0.998
   4   2s1/2  1/2  -1   2     -48.05587975       209109.696     0.998
                                                      0.020    -0.000

   4   2p3/2 -3/2  -2   9     -40.11054444       -35186.672    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054348       -11728.936    -0.333
   4   2p1/2 -1/2   1   5     -40.74413820       -61883.302     0.332
   4   2p3/2  1/2  -2   7     -40.11054251        11728.846     0.333
   4   2p1/2  1/2   1   2     -40.74413915        61883.389    -0.332
   4   2p3/2  3/2  -2   2     -40.11054154        35186.675     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49480608       -29945.308    -1.000
   4   3s1/2  1/2  -1   3      -4.49479748        29945.299     1.000
                                                     -0.009     0.000

   4   3p3/2 -3/2  -2  14      -2.38751965        -4285.866    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751687        -1428.753    -0.333
   4   3p1/2 -1/2   1   5      -2.46425445        -7564.648     0.333
   4   3p3/2  1/2  -2   3      -2.38751410         1428.491     0.333
   4   3p1/2  1/2   1   3      -2.46425724         7564.912    -0.333
   4   3p3/2  3/2  -2   3      -2.38751132         4285.863     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          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    -109.39919126      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919127       345273.551     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933990       -23344.557    -1.000
   5   2s1/2  1/2  -1   1      -6.75933991        23344.557     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97019352        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019353        -1181.887    -0.333
   5   2p1/2 -1/2   1   6      -4.00253335        -6008.182     0.333
   5   2p3/2  1/2  -2   2      -3.97019353         1181.888     0.333
   5   2p1/2  1/2   1   2      -4.00253335         6008.181    -0.333
   5   2p3/2  3/2  -2   1      -3.97019353         3545.662     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    -355.63808274     -1761354.545    -0.992
   6   1s1/2  1/2  -1   1    -355.63808273      1761354.545     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981446      -154129.236    -0.999
   6   2s1/2  1/2  -1   1     -38.14981450       154129.235     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28254582       -25846.147    -0.998
   6   2p3/2 -1/2  -2   1     -31.28254583        -8615.382    -0.333
   6   2p1/2 -1/2   1   4     -31.70554024       -45067.530     0.332
   6   2p3/2  1/2  -2   1     -31.28254583         8615.382     0.333
   6   2p1/2  1/2   1   1     -31.70554024        45067.530    -0.332
   6   2p3/2  3/2  -2   1     -31.28254584        25846.147     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374867       -21241.455    -1.000
   6   3s1/2  1/2  -1   2      -3.38374875        21241.455     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65073208        -2971.043    -1.000
   6   3p3/2 -1/2  -2   2      -1.65073210         -990.348    -0.333
   6   3p1/2 -1/2   1   4      -1.69892468        -5195.087     0.333
   6   3p3/2  1/2  -2   2      -1.65073213          990.348     0.333
   6   3p1/2  1/2   1   2      -1.69892465         5195.087    -0.333
   6   3p3/2  3/2  -2   2      -1.65073215         2971.043     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:  0.00000017

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04542620     -2023733.477    -0.991
   7   1s1/2  1/2  -1   1    -392.04542619      2023733.477     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00109584      -180157.999    -0.998
   7   2s1/2  1/2  -1   1     -43.00109600       180157.998     0.998
                                                     -0.001     0.000

   7   2p3/2 -3/2  -2   9     -35.60511955       -30276.032    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511959       -10092.009    -0.333
   7   2p1/2 -1/2   1   5     -36.12541037       -53013.357     0.332
   7   2p3/2  1/2  -2   2     -35.60511963        10092.013     0.333
   7   2p1/2  1/2   1   2     -36.12541033        53013.353    -0.332
   7   2p3/2  3/2  -2   1     -35.60511967        30276.032     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94569527       -25402.746    -1.000
   7   3s1/2  1/2  -1   2      -3.94569567        25402.746     1.000
                                                      0.000    -0.000

   7   3p3/2 -3/2  -2  14      -2.02739542        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739555        -1200.932    -0.333
   7   3p1/2 -1/2   1   5      -2.08889943        -6328.226     0.333
   7   3p3/2  1/2  -2   6      -2.02739568         1200.945     0.333
   7   3p1/2  1/2   1   2      -2.08889930         6328.213    -0.333
   7   3p3/2  3/2  -2   2      -2.02739581         3602.816     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    -430.21308203     -2312161.076    -0.990
   8   1s1/2  1/2  -1   1    -430.21308205      2312161.075     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05787207      -209109.878    -0.998
   8   2s1/2  1/2  -1   2     -48.05787996       209109.834     0.998
                                                     -0.044     0.000

   8   2p3/2 -3/2  -2   9     -40.11254232       -35186.718    -0.998
   8   2p3/2 -1/2  -2   3     -40.11254438       -11728.809    -0.333
   8   2p1/2 -1/2   1   5     -40.74614296       -61883.510     0.332
   8   2p3/2  1/2  -2   2     -40.11254644        11729.001     0.333
   8   2p1/2  1/2   1   2     -40.74614095        61883.326    -0.332
   8   2p3/2  3/2  -2   2     -40.11254850        35186.711     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49654214       -29947.293    -1.000
   8   3s1/2  1/2  -1   3      -4.49656072        29947.311     1.000
                                                      0.019    -0.000

   8   3p3/2 -3/2  -2  14      -2.38915619        -4286.390    -1.000
   8   3p3/2 -1/2  -2   3      -2.38916221        -1428.513    -0.333
   8   3p1/2 -1/2   1   5      -2.46592010        -7565.958     0.333
   8   3p3/2  1/2  -2   3      -2.38916824         1429.082     0.333
   8   3p1/2  1/2   1   3      -2.46591404         7565.386    -0.333
   8   3p3/2  3/2  -2   3      -2.38917427         4286.394     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.027
                                      (S)            -0.027
  *********************************************************


          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       -0.0318342668
                  INT       -0.0318342668     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000856
                  INT       -0.0000000856     RAT   0.9999999998
 IT   1  orbital  DNS        0.0000000009
                  INT        0.0000000009     RAT   0.9999999423
 IT   2  charge   DNS       -0.0392962477
                  INT       -0.0392962477     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000000158
                  INT       -0.0000000158     RAT   0.9999999999
 IT   2  orbital  DNS       -0.0000000811
                  INT       -0.0000000811     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932735
                  INT       -0.0197932735     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000027949
                  INT       -0.0000027949     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000773
                  INT        0.0000000773     RAT   1.0000000003
 IT   4  charge   DNS        0.0014221879
                  INT        0.0014221879     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000049072
                  INT       -0.0000049072     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000610
                  INT        0.0000000610     RAT   1.0000000003
 IT   5  charge   DNS       -0.0320007289
                  INT       -0.0320007289     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000537
                  INT       -0.0000000537     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000017
                  INT       -0.0000000017     RAT   1.0000000204
 IT   6  charge   DNS       -0.0420107366
                  INT       -0.0420107366     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000005875
                  INT       -0.0000005875     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000244
                  INT        0.0000000244     RAT   1.0000000004
 IT   7  charge   DNS       -0.0251659098
                  INT       -0.0251659098     RAT   1.0000000000
 IT   7  spin     DNS        0.0000007129
                  INT        0.0000007129     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000574
                  INT       -0.0000000574     RAT   0.9999999997
 IT   8  charge   DNS       -0.0039389507
                  INT       -0.0039389507     RAT   1.0000000000
 IT   8  spin     DNS        0.0000064722
                  INT        0.0000064722     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001239
                  INT       -0.0000001239     RAT   1.0000000003

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001080
 <SCF>:     TOTDOSEF    33.7342972720  TOTDOSEFX   33.7342972720

 <CHRDNS>:  TOTNOS       9.0000001080  DQ           0.0000001080
 <CHRDNS>:  TOTDOS      33.7342972720  TOTDOSX     33.7342972720


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000011 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69784419


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28203260 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7370   0.6866   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0004  -0.0000   0.00002 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0005  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.19093376 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5968   0.7500   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6439   3.5881   -0.0004  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3968   0.0639    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0004  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.83924407 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5595   0.7869   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.9872   4.6037    0.0001  -0.0001  -0.00004  0.00000     0.00 cor    0.01
  f    0.3813   0.0610    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846    0.0001  -0.0001  -0.00004  0.00000    -0.01 v+c    0.00
 E_band         3.48417423 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27901981 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    2.6450   0.6959   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4141   0.0674   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.18370643 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000  -0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.5155   0.7582   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.4383   3.5874    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3975   0.0643   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0004   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.83086676 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.4850   0.7937   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0003   0.0002   0.00010 -0.00000    -0.00 cor   -0.03
  f    0.3819   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0003   0.0002   0.00010 -0.00000     0.01 v+c   -0.01
 E_band         3.47789006 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0000           -0.00000
 E_band         4.89185298 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384486174047     
 <SCF>:   QEL    21.910820621513270     
 <SCF>:   QEL    23.004044458566629     
 <SCF>:   QEL    24.084588023289207     
 <SCF>:   QEL    12.994824249833984     
 <SCF>:   QEL    21.917051012726645     
 <SCF>:   QEL    23.009827372581569     
 <SCF>:   QEL    24.090486696129915     

          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  12.98838  -0.01162  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918   0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.9572D-06     B =  7.9411D-07
     rms-error for type  2:  V =  9.1176D-07     B =  2.7405D-07
     rms-error for type  3:  V =  1.5753D-06     B =  1.1036D-06
     rms-error for type  4:  V =  9.0639D-07     B =  2.9369D-06
     rms-error for type  5:  V =  1.9148D-06     B =  6.6280D-07
     rms-error for type  6:  V =  1.1390D-06     B =  5.2935D-07
     rms-error for type  7:  V =  4.7413D-07     B =  1.1310D-06
     rms-error for type  8:  V =  2.4643D-06     B =  4.7117D-06
     iter.  92     average:  V =  2.4643D-06     B =  4.7117D-06

     execution time for last iteration        11.104 sec


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


 *******************************************************************************
  92 ERR 0.246E-05 0.471E-05 EF  0.69784 -0.00000 D  33.734 M   0.0000  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000090
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634817     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146256     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702013
          Ti     2  22   2  p  3/2     -31.279017     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042247     2     2    core     -
          V      3  23   2  s  1/2     -42.997828     2     4    core     -
          V      3  23   2  p  1/2     -36.122154
          V      3  23   2  p  3/2     -35.601863     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210971     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055882     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744139
          Cr     4  24   2  p  3/2     -40.110543     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970194     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638083     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149814     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705540
          Ti     6  22   2  p  3/2     -31.282546     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045426     2     2    core     -
          V      7  23   2  s  1/2     -43.001096     2     4    core     -
          V      7  23   2  p  1/2     -36.125410
          V      7  23   2  p  3/2     -35.605120     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027396     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213082     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057876     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746142
          Cr     8  24   2  p  3/2     -40.112545     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593539      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593537       345273.056     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692412       -23342.782    -1.000
   1   2s1/2  1/2  -1   1      -6.75692410        23342.782     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96775390        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775389        -1181.747    -0.333
   1   2p1/2 -1/2   1   6      -4.00008954        -6007.468     0.333
   1   2p3/2  1/2  -2   2      -3.96775388         1181.745     0.333
   1   2p1/2  1/2   1   2      -4.00008955         6007.470    -0.333
   1   2p3/2  3/2  -2   1      -3.96775387         3545.237     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    -355.63481657     -1761354.782    -0.992
   2   1s1/2  1/2  -1   1    -355.63481658      1761354.782     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14625562      -154129.380    -0.999
   2   2s1/2  1/2  -1   1     -38.14625543       154129.381     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901752       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901747        -8615.410    -0.333
   2   2p1/2 -1/2   1   6     -31.70201336       -45067.665     0.332
   2   2p3/2  1/2  -2   2     -31.27901742         8615.405     0.333
   2   2p1/2  1/2   1   2     -31.70201341        45067.669    -0.332
   2   2p3/2  3/2  -2   1     -31.27901737        25846.223     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107323       -21236.605    -1.000
   2   3s1/2  1/2  -1   2      -3.38107270        21236.605     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64830702        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830684         -989.986    -0.333
   2   3p1/2 -1/2   1   5      -1.69647652        -5193.182     0.333
   2   3p3/2  1/2  -2   2      -1.64830667          989.968     0.333
   2   3p1/2  1/2   1   2      -1.69647670         5193.200    -0.333
   2   3p3/2  3/2  -2   2      -1.64830649         2969.931     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:  0.00000000

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04224734     -2023733.445    -0.991
   3   1s1/2  1/2  -1   1    -392.04224733      2023733.445     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782861      -180157.976    -0.998
   3   2s1/2  1/2  -1   2     -42.99782699       180157.985     0.998
                                                      0.009    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186317       -30276.050    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186274       -10092.038    -0.333
   3   2p1/2 -1/2   1   5     -36.12215349       -53013.370     0.332
   3   2p3/2  1/2  -2   2     -35.60186232        10091.996     0.333
   3   2p1/2  1/2   1   2     -36.12215390        53013.410    -0.332
   3   2p3/2  3/2  -2   2     -35.60186189        30276.051     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94302000       -25399.039    -1.000
   3   3s1/2  1/2  -1   2      -3.94301578        25399.037     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.02489592        -3601.918    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489455        -1200.707    -0.333
   3   3p1/2 -1/2   1   5      -2.08637849        -6326.622     0.333
   3   3p3/2  1/2  -2   2      -2.02489318         1200.571     0.333
   3   3p1/2  1/2   1   2      -2.08637987         6326.758    -0.333
   3   3p3/2  3/2  -2   2      -2.02489180         3601.917     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          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    -430.21097073     -2312160.709    -0.990
   4   1s1/2  1/2  -1   1    -430.21097069      2312160.710     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05588344      -209109.675    -0.998
   4   2s1/2  1/2  -1   2     -48.05587975       209109.696     0.998
                                                      0.020    -0.000

   4   2p3/2 -3/2  -2   9     -40.11054444       -35186.672    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054347       -11728.936    -0.333
   4   2p1/2 -1/2   1   5     -40.74413820       -61883.302     0.332
   4   2p3/2  1/2  -2   7     -40.11054251        11728.846     0.333
   4   2p1/2  1/2   1   2     -40.74413914        61883.389    -0.332
   4   2p3/2  3/2  -2   2     -40.11054154        35186.675     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49480607       -29945.308    -1.000
   4   3s1/2  1/2  -1   3      -4.49479748        29945.299     1.000
                                                     -0.009     0.000

   4   3p3/2 -3/2  -2  14      -2.38751964        -4285.866    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751687        -1428.752    -0.333
   4   3p1/2 -1/2   1   5      -2.46425445        -7564.648     0.333
   4   3p3/2  1/2  -2   3      -2.38751409         1428.491     0.333
   4   3p1/2  1/2   1   3      -2.46425724         7564.912    -0.333
   4   3p3/2  3/2  -2   3      -2.38751131         4285.863     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          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    -109.39919124      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919125       345273.551     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933989       -23344.557    -1.000
   5   2s1/2  1/2  -1   1      -6.75933990        23344.557     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97019351        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019352        -1181.887    -0.333
   5   2p1/2 -1/2   1   6      -4.00253334        -6008.182     0.333
   5   2p3/2  1/2  -2   2      -3.97019352         1181.888     0.333
   5   2p1/2  1/2   1   2      -4.00253334         6008.181    -0.333
   5   2p3/2  3/2  -2   1      -3.97019352         3545.662     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    -355.63808273     -1761354.545    -0.992
   6   1s1/2  1/2  -1   1    -355.63808272      1761354.545     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981446      -154129.236    -0.999
   6   2s1/2  1/2  -1   1     -38.14981449       154129.235     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28254581       -25846.147    -0.998
   6   2p3/2 -1/2  -2   1     -31.28254582        -8615.382    -0.333
   6   2p1/2 -1/2   1   4     -31.70554023       -45067.530     0.332
   6   2p3/2  1/2  -2   1     -31.28254582         8615.382     0.333
   6   2p1/2  1/2   1   1     -31.70554023        45067.530    -0.332
   6   2p3/2  3/2  -2   1     -31.28254583        25846.147     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374866       -21241.455    -1.000
   6   3s1/2  1/2  -1   2      -3.38374874        21241.455     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65073208        -2971.043    -1.000
   6   3p3/2 -1/2  -2   2      -1.65073210         -990.348    -0.333
   6   3p1/2 -1/2   1   4      -1.69892467        -5195.087     0.333
   6   3p3/2  1/2  -2   2      -1.65073212          990.348     0.333
   6   3p1/2  1/2   1   2      -1.69892465         5195.087    -0.333
   6   3p3/2  3/2  -2   2      -1.65073214         2971.043     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:  0.00000018

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04542619     -2023733.477    -0.991
   7   1s1/2  1/2  -1   1    -392.04542618      2023733.477     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00109583      -180157.999    -0.998
   7   2s1/2  1/2  -1   1     -43.00109599       180157.998     0.998
                                                     -0.001     0.000

   7   2p3/2 -3/2  -2   9     -35.60511954       -30276.032    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511958       -10092.009    -0.333
   7   2p1/2 -1/2   1   5     -36.12541036       -53013.357     0.332
   7   2p3/2  1/2  -2   2     -35.60511962        10092.013     0.333
   7   2p1/2  1/2   1   2     -36.12541032        53013.353    -0.332
   7   2p3/2  3/2  -2   1     -35.60511966        30276.032     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94569525       -25402.746    -1.000
   7   3s1/2  1/2  -1   2      -3.94569567        25402.746     1.000
                                                      0.000    -0.000

   7   3p3/2 -3/2  -2  14      -2.02739541        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739554        -1200.932    -0.333
   7   3p1/2 -1/2   1   5      -2.08889943        -6328.226     0.333
   7   3p3/2  1/2  -2   6      -2.02739568         1200.945     0.333
   7   3p1/2  1/2   1   2      -2.08889929         6328.212    -0.333
   7   3p3/2  3/2  -2   2      -2.02739581         3602.816     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    -430.21308203     -2312161.076    -0.990
   8   1s1/2  1/2  -1   1    -430.21308205      2312161.075     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05787207      -209109.878    -0.998
   8   2s1/2  1/2  -1   2     -48.05787994       209109.834     0.998
                                                     -0.044     0.000

   8   2p3/2 -3/2  -2   9     -40.11254232       -35186.718    -0.998
   8   2p3/2 -1/2  -2   3     -40.11254437       -11728.809    -0.333
   8   2p1/2 -1/2   1   5     -40.74614295       -61883.510     0.332
   8   2p3/2  1/2  -2   2     -40.11254643        11729.001     0.333
   8   2p1/2  1/2   1   2     -40.74614094        61883.326    -0.332
   8   2p3/2  3/2  -2   2     -40.11254848        35186.711     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49654215       -29947.293    -1.000
   8   3s1/2  1/2  -1   3      -4.49656070        29947.311     1.000
                                                      0.019    -0.000

   8   3p3/2 -3/2  -2  14      -2.38915620        -4286.390    -1.000
   8   3p3/2 -1/2  -2   3      -2.38916221        -1428.514    -0.333
   8   3p1/2 -1/2   1   5      -2.46592009        -7565.958     0.333
   8   3p3/2  1/2  -2   3      -2.38916823         1429.081     0.333
   8   3p1/2  1/2   1   3      -2.46591404         7565.386    -0.333
   8   3p3/2  3/2  -2   3      -2.38917425         4286.394     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.027
                                      (S)            -0.027
  *********************************************************


          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       -0.0318342662
                  INT       -0.0318342662     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000854
                  INT       -0.0000000854     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000009
                  INT        0.0000000009     RAT   1.0000000727
 IT   2  charge   DNS       -0.0392962515
                  INT       -0.0392962515     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000000160
                  INT       -0.0000000160     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000809
                  INT       -0.0000000809     RAT   0.9999999999
 IT   3  charge   DNS       -0.0197932759
                  INT       -0.0197932759     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000027907
                  INT       -0.0000027907     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000772
                  INT        0.0000000772     RAT   0.9999999999
 IT   4  charge   DNS        0.0014221886
                  INT        0.0014221886     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000049022
                  INT       -0.0000049022     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000609
                  INT        0.0000000609     RAT   0.9999999998
 IT   5  charge   DNS       -0.0320007284
                  INT       -0.0320007284     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000535
                  INT       -0.0000000535     RAT   0.9999999998
 IT   5  orbital  DNS       -0.0000000017
                  INT       -0.0000000017     RAT   1.0000000128
 IT   6  charge   DNS       -0.0420107395
                  INT       -0.0420107395     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000005881
                  INT       -0.0000005881     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000245
                  INT        0.0000000245     RAT   1.0000000001
 IT   7  charge   DNS       -0.0251659110
                  INT       -0.0251659110     RAT   1.0000000000
 IT   7  spin     DNS        0.0000007159
                  INT        0.0000007159     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000575
                  INT       -0.0000000575     RAT   0.9999999998
 IT   8  charge   DNS       -0.0039389495
                  INT       -0.0039389495     RAT   1.0000000000
 IT   8  spin     DNS        0.0000064627
                  INT        0.0000064627     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001238
                  INT       -0.0000001238     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998806
 <SCF>:     TOTDOSEF    33.7342989859  TOTDOSEFX   33.7342989859

 <CHRDNS>:  TOTNOS       8.9999998806  DQ          -0.0000001194
 <CHRDNS>:  TOTDOS      33.7342989859  TOTDOSX     33.7342989859


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

 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    0.69784420


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28203261 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7370   0.6866   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0004  -0.0000   0.00002 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0005  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.19093376 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5968   0.7500   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6439   3.5881   -0.0004  -0.0001   0.00001  0.00000     0.00 cor    0.01
  f    0.3968   0.0639    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0004  -0.0001   0.00001  0.00000    -0.01 v+c    0.00
 E_band         2.83924408 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5595   0.7869   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.9872   4.6037    0.0001  -0.0001  -0.00004  0.00000     0.00 cor    0.01
  f    0.3813   0.0610    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846    0.0001  -0.0001  -0.00004  0.00000    -0.01 v+c    0.00
 E_band         3.48417425 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27901981 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    2.6450   0.6959   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0003  -0.0000  -0.00001  0.00000     0.00 cor    0.00
  f    0.4141   0.0674   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0003  -0.0000  -0.00001  0.00000    -0.00 v+c   -0.00
 E_band         2.18370643 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000  -0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.5155   0.7582   -0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.4383   3.5874    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3975   0.0643   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0004   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.83086678 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    2.4850   0.7937   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0003   0.0002   0.00010 -0.00000    -0.00 cor   -0.03
  f    0.3819   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0003   0.0002   0.00010 -0.00000     0.01 v+c   -0.01
 E_band         3.47789009 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0000           -0.00000
 E_band         4.89185301 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384477414268     
 <SCF>:   QEL    21.910820612871863     
 <SCF>:   QEL    23.004044455323438     
 <SCF>:   QEL    24.084588031048710     
 <SCF>:   QEL    12.994824240736479     
 <SCF>:   QEL    21.917051000751265     
 <SCF>:   QEL    23.009827384701257     
 <SCF>:   QEL    24.090486718056056     

          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  12.98838  -0.01162  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.8107D-06     B =  7.6092D-07
     rms-error for type  2:  V =  8.2639D-07     B =  2.6952D-07
     rms-error for type  3:  V =  1.5312D-06     B =  1.1036D-06
     rms-error for type  4:  V =  7.6736D-07     B =  2.8374D-06
     rms-error for type  5:  V =  1.6943D-06     B =  6.3081D-07
     rms-error for type  6:  V =  9.4703D-07     B =  5.0283D-07
     rms-error for type  7:  V =  4.7890D-07     B =  1.1205D-06
     rms-error for type  8:  V =  2.2018D-06     B =  4.6148D-06
     iter.  93     average:  V =  2.2018D-06     B =  4.6148D-06

     execution time for last iteration        11.112 sec


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


 *******************************************************************************
  93 ERR 0.220E-05 0.461E-05 EF  0.69784  0.00000 D  33.734 M   0.0000  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634817     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146256     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702013
          Ti     2  22   2  p  3/2     -31.279018     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042248     2     2    core     -
          V      3  23   2  s  1/2     -42.997828     2     4    core     -
          V      3  23   2  p  1/2     -36.122154
          V      3  23   2  p  3/2     -35.601863     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210971     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055882     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744139
          Cr     4  24   2  p  3/2     -40.110543     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638083     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149815     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705540
          Ti     6  22   2  p  3/2     -31.282546     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045426     2     2    core     -
          V      7  23   2  s  1/2     -43.001096     2     4    core     -
          V      7  23   2  p  1/2     -36.125410
          V      7  23   2  p  3/2     -35.605120     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027396     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213083     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057876     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746142
          Cr     8  24   2  p  3/2     -40.112546     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593533      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593531       345273.056     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692407       -23342.782    -1.000
   1   2s1/2  1/2  -1   1      -6.75692405        23342.782     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96775385        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775384        -1181.746    -0.333
   1   2p1/2 -1/2   1   6      -4.00008949        -6007.469     0.333
   1   2p3/2  1/2  -2   2      -3.96775383         1181.745     0.333
   1   2p1/2  1/2   1   2      -4.00008949         6007.470    -0.333
   1   2p3/2  3/2  -2   1      -3.96775382         3545.237     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    -355.63481680     -1761354.783    -0.992
   2   1s1/2  1/2  -1   1    -355.63481681      1761354.783     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14625562      -154129.380    -0.999
   2   2s1/2  1/2  -1   1     -38.14625551       154129.381     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901755       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901752        -8615.409    -0.333
   2   2p1/2 -1/2   1   6     -31.70201343       -45067.666     0.332
   2   2p3/2  1/2  -2   2     -31.27901749         8615.406     0.333
   2   2p1/2  1/2   1   2     -31.70201346        45067.668    -0.332
   2   2p3/2  3/2  -2   1     -31.27901746        25846.223     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107309       -21236.605    -1.000
   2   3s1/2  1/2  -1   2      -3.38107277        21236.605     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64830688        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830678         -989.982    -0.333
   2   3p1/2 -1/2   1   5      -1.69647653        -5193.185     0.333
   2   3p3/2  1/2  -2   6      -1.64830667          989.971     0.333
   2   3p1/2  1/2   1   2      -1.69647663         5193.196    -0.333
   2   3p3/2  3/2  -2   2      -1.64830657         2969.931     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    -392.04224760     -2023733.445    -0.991
   3   1s1/2  1/2  -1   1    -392.04224760      2023733.446     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782846      -180157.977    -0.998
   3   2s1/2  1/2  -1   2     -42.99782723       180157.984     0.998
                                                      0.007    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186308       -30276.050    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186276       -10092.033    -0.333
   3   2p1/2 -1/2   1   5     -36.12215361       -53013.375     0.332
   3   2p3/2  1/2  -2   2     -35.60186244        10092.001     0.333
   3   2p1/2  1/2   1   2     -36.12215393        53013.406    -0.332
   3   2p3/2  3/2  -2   1     -35.60186211        30276.051     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94301946       -25399.039    -1.000
   3   3s1/2  1/2  -1   2      -3.94301626        25399.037     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.02489540        -3601.918    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489436        -1200.691    -0.333
   3   3p1/2 -1/2   1   5      -2.08637863        -6326.639     0.333
   3   3p3/2  1/2  -2   2      -2.02489331         1200.588     0.333
   3   3p1/2  1/2   1   2      -2.08637968         6326.742    -0.333
   3   3p3/2  3/2  -2   2      -2.02489227         3601.917     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    -430.21097124     -2312160.710    -0.990
   4   1s1/2  1/2  -1   1    -430.21097120      2312160.711     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05588392      -209109.674    -0.998
   4   2s1/2  1/2  -1   2     -48.05587952       209109.699     0.998
                                                      0.024    -0.000

   4   2p3/2 -3/2  -2   9     -40.11054489       -35186.671    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054374       -11728.945    -0.333
   4   2p1/2 -1/2   1   5     -40.74413828       -61883.294     0.332
   4   2p3/2  1/2  -2   6     -40.11054258        11728.838     0.333
   4   2p1/2  1/2   1   2     -40.74413941        61883.397    -0.332
   4   2p3/2  3/2  -2   2     -40.11054143        35186.676     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49480690       -29945.309    -1.000
   4   3s1/2  1/2  -1   3      -4.49479660        29945.298     1.000
                                                     -0.011     0.000

   4   3p3/2 -3/2  -2  14      -2.38752046        -4285.866    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751712        -1428.779    -0.333
   4   3p1/2 -1/2   1   5      -2.46425415        -7564.621     0.333
   4   3p3/2  1/2  -2   3      -2.38751379         1428.464     0.333
   4   3p1/2  1/2   1   3      -2.46425750         7564.938    -0.333
   4   3p3/2  3/2  -2   3      -2.38751046         4285.863     1.000
                                                     -0.000     0.000

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


          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    -109.39919118      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919119       345273.550     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933984       -23344.557    -1.000
   5   2s1/2  1/2  -1   1      -6.75933985        23344.557     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  18      -3.97019346        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019346        -1181.887    -0.333
   5   2p1/2 -1/2   1   6      -4.00253329        -6008.182     0.333
   5   2p3/2  1/2  -2   2      -3.97019347         1181.888     0.333
   5   2p1/2  1/2   1   2      -4.00253329         6008.181    -0.333
   5   2p3/2  3/2  -2   1      -3.97019347         3545.662     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    -355.63808296     -1761354.546    -0.992
   6   1s1/2  1/2  -1   1    -355.63808295      1761354.546     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981446      -154129.236    -0.999
   6   2s1/2  1/2  -1   1     -38.14981456       154129.236     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.28254584       -25846.147    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254587        -8615.381    -0.333
   6   2p1/2 -1/2   1   6     -31.70554030       -45067.531     0.332
   6   2p3/2  1/2  -2   2     -31.28254589         8615.384     0.333
   6   2p1/2  1/2   1   2     -31.70554028        45067.529    -0.332
   6   2p3/2  3/2  -2   1     -31.28254592        25846.147     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374854       -21241.455    -1.000
   6   3s1/2  1/2  -1   2      -3.38374881        21241.455     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65073195        -2971.043    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073204         -990.343    -0.333
   6   3p1/2 -1/2   1   5      -1.69892467        -5195.092     0.333
   6   3p3/2  1/2  -2   6      -1.65073212          990.352     0.333
   6   3p1/2  1/2   1   2      -1.69892459         5195.083    -0.333
   6   3p3/2  3/2  -2   2      -1.65073221         2971.043     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   6    -392.04542643     -2023733.478    -0.991
   7   1s1/2  1/2  -1   1    -392.04542643      2023733.478     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00109577      -180158.000    -0.998
   7   2s1/2  1/2  -1   2     -43.00109613       180157.998     0.998
                                                     -0.002     0.000

   7   2p3/2 -3/2  -2   9     -35.60511952       -30276.032    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511961       -10092.006    -0.333
   7   2p1/2 -1/2   1   5     -36.12541045       -53013.360     0.332
   7   2p3/2  1/2  -2   2     -35.60511971        10092.015     0.333
   7   2p1/2  1/2   1   2     -36.12541035        53013.351    -0.332
   7   2p3/2  3/2  -2   1     -35.60511981        30276.032     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94569495       -25402.746    -1.000
   7   3s1/2  1/2  -1   2      -3.94569590        25402.746     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02739512        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739542        -1200.923    -0.333
   7   3p1/2 -1/2   1   5      -2.08889948        -6328.234     0.333
   7   3p3/2  1/2  -2   2      -2.02739573         1200.954     0.333
   7   3p1/2  1/2   1   2      -2.08889917         6328.204    -0.333
   7   3p3/2  3/2  -2   2      -2.02739604         3602.816     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    -430.21308253     -2312161.076    -0.990
   8   1s1/2  1/2  -1   1    -430.21308256      2312161.075     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05787277      -209109.876    -0.998
   8   2s1/2  1/2  -1   2     -48.05787949       209109.838     0.998
                                                     -0.037     0.000

   8   2p3/2 -3/2  -2   9     -40.11254293       -35186.718    -0.998
   8   2p3/2 -1/2  -2   3     -40.11254469       -11728.823    -0.333
   8   2p1/2 -1/2   1   5     -40.74614297       -61883.497     0.332
   8   2p3/2  1/2  -2   6     -40.11254644        11728.987     0.333
   8   2p1/2  1/2   1   2     -40.74614125        61883.340    -0.332
   8   2p3/2  3/2  -2   2     -40.11254820        35186.712     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49654348       -29947.294    -1.000
   8   3s1/2  1/2  -1   3      -4.49655931        29947.310     1.000
                                                      0.016    -0.000

   8   3p3/2 -3/2  -2  14      -2.38915750        -4286.391    -1.000
   8   3p3/2 -1/2  -2   3      -2.38916263        -1428.556    -0.333
   8   3p1/2 -1/2   1   5      -2.46591962        -7565.916     0.333
   8   3p3/2  1/2  -2   3      -2.38916776         1429.039     0.333
   8   3p1/2  1/2   1   3      -2.46591446         7565.428    -0.333
   8   3p3/2  3/2  -2   3      -2.38917289         4286.394     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.022
                                      (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       -0.0318342650
                  INT       -0.0318342650     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000571
                  INT       -0.0000000571     RAT   1.0000000003
 IT   1  orbital  DNS        0.0000000010
                  INT        0.0000000010     RAT   0.9999999977
 IT   2  charge   DNS       -0.0392962608
                  INT       -0.0392962608     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001077
                  INT        0.0000001077     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000667
                  INT       -0.0000000667     RAT   1.0000000001
 IT   3  charge   DNS       -0.0197932810
                  INT       -0.0197932810     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000022914
                  INT       -0.0000022914     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000706
                  INT        0.0000000706     RAT   0.9999999999
 IT   4  charge   DNS        0.0014221917
                  INT        0.0014221917     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000049335
                  INT       -0.0000049335     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000599
                  INT        0.0000000599     RAT   0.9999999998
 IT   5  charge   DNS       -0.0320007274
                  INT       -0.0320007274     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000291
                  INT       -0.0000000291     RAT   0.9999999999
 IT   5  orbital  DNS       -0.0000000011
                  INT       -0.0000000011     RAT   1.0000000246
 IT   6  charge   DNS       -0.0420107454
                  INT       -0.0420107454     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000004106
                  INT       -0.0000004106     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000320
                  INT        0.0000000320     RAT   1.0000000002
 IT   7  charge   DNS       -0.0251659165
                  INT       -0.0251659165     RAT   1.0000000000
 IT   7  spin     DNS        0.0000010219
                  INT        0.0000010219     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000562
                  INT       -0.0000000562     RAT   0.9999999998
 IT   8  charge   DNS       -0.0039389483
                  INT       -0.0039389483     RAT   1.0000000000
 IT   8  spin     DNS        0.0000059264
                  INT        0.0000059264     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001110
                  INT       -0.0000001110     RAT   1.0000000003

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999993296
 <SCF>:     TOTDOSEF    33.7343020669  TOTDOSEFX   33.7343020669

 <CHRDNS>:  TOTNOS       8.9999993296  DQ          -0.0000006704
 <CHRDNS>:  TOTDOS      33.7343020669  TOTDOSX     33.7343020669


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000067 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69784422


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28203266 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7370   0.6866   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0004  -0.0000   0.00002 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0004  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.19093381 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.5968   0.7500   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6440   3.5881   -0.0004  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3968   0.0639    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0004  -0.0000   0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.83924415 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5595   0.7869   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.9872   4.6037    0.0002  -0.0001  -0.00005  0.00000     0.00 cor    0.01
  f    0.3813   0.0610    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846    0.0002  -0.0001  -0.00005  0.00000    -0.01 v+c    0.01
 E_band         3.48417439 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0000  -0.0000   0.00000 -0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27901986 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.6450   0.6959    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0003   0.0000  -0.00001  0.00000     0.00 cor   -0.00
  f    0.4141   0.0674   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0003   0.0000  -0.00001  0.00000     0.00 v+c   -0.00
 E_band         2.18370649 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.5155   0.7582    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.4383   3.5874    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3975   0.0643   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0004   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.83086681 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.4850   0.7937   -0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0002   0.0002   0.00008 -0.00000    -0.00 cor   -0.02
  f    0.3819   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0002   0.0002   0.00008 -0.00000     0.01 v+c   -0.01
 E_band         3.47789020 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0000           -0.00000
 E_band         4.89185315 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384448997802     
 <SCF>:   QEL    21.910820586811376     
 <SCF>:   QEL    23.004044452992492     
 <SCF>:   QEL    24.084588145170660     
 <SCF>:   QEL    12.994824209346845     
 <SCF>:   QEL    21.917050999783807     
 <SCF>:   QEL    23.009827304322403     
 <SCF>:   QEL    24.090486771956979     

          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  12.98838  -0.01162  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918   0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  8.7775D-07     B =  5.6197D-07
     rms-error for type  2:  V =  2.9079D-07     B =  3.1576D-07
     rms-error for type  3:  V =  1.6207D-06     B =  4.3419D-07
     rms-error for type  4:  V =  7.9075D-07     B =  1.1790D-06
     rms-error for type  5:  V =  9.9488D-07     B =  4.4577D-07
     rms-error for type  6:  V =  9.6119D-07     B =  8.4519D-07
     rms-error for type  7:  V =  6.8261D-07     B =  7.4401D-07
     rms-error for type  8:  V =  1.1565D-06     B =  2.9259D-06
     iter.  94     average:  V =  1.6207D-06     B =  2.9259D-06

     execution time for last iteration        11.110 sec


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


 *******************************************************************************
  94 ERR 0.162E-05 0.293E-05 EF  0.69784  0.00000 D  33.734 M   0.0000  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634817     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146255     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702013
          Ti     2  22   2  p  3/2     -31.279017     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042247     2     2    core     -
          V      3  23   2  s  1/2     -42.997828     2     4    core     -
          V      3  23   2  p  1/2     -36.122154
          V      3  23   2  p  3/2     -35.601862     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210971     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055882     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744139
          Cr     4  24   2  p  3/2     -40.110543     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638083     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149814     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705540
          Ti     6  22   2  p  3/2     -31.282546     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045426     2     2    core     -
          V      7  23   2  s  1/2     -43.001096     2     4    core     -
          V      7  23   2  p  1/2     -36.125410
          V      7  23   2  p  3/2     -35.605120     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027396     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213083     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057876     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746142
          Cr     8  24   2  p  3/2     -40.112546     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593521      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593519       345273.056     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692398       -23342.782    -1.000
   1   2s1/2  1/2  -1   1      -6.75692396        23342.782     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96775375        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775375        -1181.746    -0.333
   1   2p1/2 -1/2   1   6      -4.00008940        -6007.469     0.333
   1   2p3/2  1/2  -2   2      -3.96775374         1181.745     0.333
   1   2p1/2  1/2   1   2      -4.00008940         6007.470    -0.333
   1   2p3/2  3/2  -2   1      -3.96775373         3545.237     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    -355.63481677     -1761354.783    -0.992
   2   1s1/2  1/2  -1   1    -355.63481678      1761354.783     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14625552      -154129.381    -0.999
   2   2s1/2  1/2  -1   1     -38.14625544       154129.381     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901746       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901744        -8615.409    -0.333
   2   2p1/2 -1/2   1   6     -31.70201336       -45067.666     0.332
   2   2p3/2  1/2  -2   2     -31.27901742         8615.407     0.333
   2   2p1/2  1/2   1   2     -31.70201338        45067.668    -0.332
   2   2p3/2  3/2  -2   1     -31.27901740        25846.223     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107298       -21236.605    -1.000
   2   3s1/2  1/2  -1   2      -3.38107276        21236.605     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64830677        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830670         -989.980    -0.333
   2   3p1/2 -1/2   1   5      -1.69647649        -5193.187     0.333
   2   3p3/2  1/2  -2   6      -1.64830663          989.973     0.333
   2   3p1/2  1/2   1   2      -1.69647656         5193.195    -0.333
   2   3p3/2  3/2  -2   2      -1.64830656         2969.931     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    -392.04224750     -2023733.445    -0.991
   3   1s1/2  1/2  -1   1    -392.04224750      2023733.446     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782822      -180157.978    -0.998
   3   2s1/2  1/2  -1   2     -42.99782719       180157.983     0.998
                                                      0.006    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186287       -30276.050    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186260       -10092.030    -0.333
   3   2p1/2 -1/2   1   5     -36.12215350       -53013.378     0.332
   3   2p3/2  1/2  -2   2     -35.60186233        10092.004     0.333
   3   2p1/2  1/2   1   2     -36.12215376        53013.403    -0.332
   3   2p3/2  3/2  -2   1     -35.60186206        30276.051     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94301912       -25399.039    -1.000
   3   3s1/2  1/2  -1   2      -3.94301646        25399.037     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.02489507        -3601.918    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489421        -1200.682    -0.333
   3   3p1/2 -1/2   1   5      -2.08637866        -6326.647     0.333
   3   3p3/2  1/2  -2   2      -2.02489334         1200.596     0.333
   3   3p1/2  1/2   1   2      -2.08637953         6326.733    -0.333
   3   3p3/2  3/2  -2   2      -2.02489247         3601.917     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    -430.21097135     -2312160.710    -0.990
   4   1s1/2  1/2  -1   1    -430.21097132      2312160.711     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05588406      -209109.673    -0.998
   4   2s1/2  1/2  -1   2     -48.05587933       209109.700     0.998
                                                      0.026    -0.000

   4   2p3/2 -3/2  -2   9     -40.11054500       -35186.671    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054377       -11728.949    -0.333
   4   2p1/2 -1/2   1   5     -40.74413823       -61883.290     0.332
   4   2p3/2  1/2  -2   6     -40.11054253        11728.834     0.333
   4   2p1/2  1/2   1   2     -40.74413944        61883.401    -0.332
   4   2p3/2  3/2  -2   2     -40.11054129        35186.676     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49480725       -29945.309    -1.000
   4   3s1/2  1/2  -1   3      -4.49479615        29945.298     1.000
                                                     -0.012     0.000

   4   3p3/2 -3/2  -2  14      -2.38752080        -4285.866    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751721        -1428.791    -0.333
   4   3p1/2 -1/2   1   5      -2.46425397        -7564.609     0.333
   4   3p3/2  1/2  -2   3      -2.38751362         1428.452     0.333
   4   3p1/2  1/2   1   3      -2.46425758         7564.950    -0.333
   4   3p3/2  3/2  -2   3      -2.38751002         4285.863     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    -109.39919107      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919108       345273.550     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933975       -23344.557    -1.000
   5   2s1/2  1/2  -1   1      -6.75933977        23344.557     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019337        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019338        -1181.887    -0.333
   5   2p1/2 -1/2   1   6      -4.00253320        -6008.182     0.333
   5   2p3/2  1/2  -2   2      -3.97019338         1181.888     0.333
   5   2p1/2  1/2   1   2      -4.00253320         6008.181    -0.333
   5   2p3/2  3/2  -2   1      -3.97019339         3545.662     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    -355.63808294     -1761354.546    -0.992
   6   1s1/2  1/2  -1   1    -355.63808293      1761354.546     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981438      -154129.236    -0.999
   6   2s1/2  1/2  -1   1     -38.14981450       154129.236     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.28254576       -25846.147    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254580        -8615.381    -0.333
   6   2p1/2 -1/2   1   6     -31.70554024       -45067.532     0.332
   6   2p3/2  1/2  -2   2     -31.28254583         8615.384     0.333
   6   2p1/2  1/2   1   2     -31.70554021        45067.529    -0.332
   6   2p3/2  3/2  -2   1     -31.28254586        25846.147     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374845       -21241.455    -1.000
   6   3s1/2  1/2  -1   2      -3.38374878        21241.455     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65073186        -2971.043    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073197         -990.342    -0.333
   6   3p1/2 -1/2   1   5      -1.69892463        -5195.093     0.333
   6   3p3/2  1/2  -2   6      -1.65073208          990.353     0.333
   6   3p1/2  1/2   1   2      -1.69892452         5195.082    -0.333
   6   3p3/2  3/2  -2   2      -1.65073218         2971.043     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   6    -392.04542640     -2023733.478    -0.991
   7   1s1/2  1/2  -1   1    -392.04542640      2023733.478     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00109561      -180158.001    -0.998
   7   2s1/2  1/2  -1   2     -43.00109610       180157.998     0.998
                                                     -0.003     0.000

   7   2p3/2 -3/2  -2   9     -35.60511938       -30276.032    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511951       -10092.004    -0.333
   7   2p1/2 -1/2   1   5     -36.12541038       -53013.361     0.332
   7   2p3/2  1/2  -2   2     -35.60511964        10092.017     0.333
   7   2p1/2  1/2   1   2     -36.12541025        53013.349    -0.332
   7   2p3/2  3/2  -2   1     -35.60511977        30276.032     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94569473       -25402.745    -1.000
   7   3s1/2  1/2  -1   2      -3.94569601        25402.746     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02739490        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739532        -1200.918    -0.333
   7   3p1/2 -1/2   1   5      -2.08889948        -6328.240     0.333
   7   3p3/2  1/2  -2   2      -2.02739573         1200.959     0.333
   7   3p1/2  1/2   1   2      -2.08889907         6328.198    -0.333
   7   3p3/2  3/2  -2   2      -2.02739615         3602.816     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    -430.21308260     -2312161.077    -0.990
   8   1s1/2  1/2  -1   1    -430.21308263      2312161.076     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05787302      -209109.874    -0.998
   8   2s1/2  1/2  -1   2     -48.05787912       209109.840     0.998
                                                     -0.034     0.000

   8   2p3/2 -3/2  -2   9     -40.11254313       -35186.718    -0.998
   8   2p3/2 -1/2  -2   3     -40.11254472       -11728.831    -0.333
   8   2p1/2 -1/2   1   5     -40.74614284       -61883.490     0.332
   8   2p3/2  1/2  -2   6     -40.11254631        11728.979     0.333
   8   2p1/2  1/2   1   2     -40.74614128        61883.347    -0.332
   8   2p3/2  3/2  -2   2     -40.11254791        35186.712     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49654418       -29947.294    -1.000
   8   3s1/2  1/2  -1   3      -4.49655850        29947.309     1.000
                                                      0.015    -0.000

   8   3p3/2 -3/2  -2  14      -2.38915819        -4286.391    -1.000
   8   3p3/2 -1/2  -2   3      -2.38916283        -1428.579    -0.333
   8   3p1/2 -1/2   1   5      -2.46591932        -7565.892     0.333
   8   3p3/2  1/2  -2   3      -2.38916747         1429.016     0.333
   8   3p1/2  1/2   1   3      -2.46591466         7565.452    -0.333
   8   3p3/2  3/2  -2   3      -2.38917211         4286.394     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.020
                                      (S)            -0.020
  *********************************************************


          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       -0.0318342644
                  INT       -0.0318342644     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000421
                  INT       -0.0000000421     RAT   0.9999999997
 IT   1  orbital  DNS        0.0000000010
                  INT        0.0000000010     RAT   0.9999999726
 IT   2  charge   DNS       -0.0392962669
                  INT       -0.0392962669     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001666
                  INT        0.0000001666     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000590
                  INT       -0.0000000590     RAT   1.0000000001
 IT   3  charge   DNS       -0.0197932840
                  INT       -0.0197932840     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000020258
                  INT       -0.0000020258     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000668
                  INT        0.0000000668     RAT   1.0000000000
 IT   4  charge   DNS        0.0014221922
                  INT        0.0014221922     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000049179
                  INT       -0.0000049179     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000587
                  INT        0.0000000587     RAT   1.0000000007
 IT   5  charge   DNS       -0.0320007270
                  INT       -0.0320007270     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000163
                  INT       -0.0000000163     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000008
                  INT       -0.0000000008     RAT   1.0000000210
 IT   6  charge   DNS       -0.0420107498
                  INT       -0.0420107498     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000003269
                  INT       -0.0000003269     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000362
                  INT        0.0000000362     RAT   1.0000000005
 IT   7  charge   DNS       -0.0251659177
                  INT       -0.0251659177     RAT   1.0000000000
 IT   7  spin     DNS        0.0000011848
                  INT        0.0000011848     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000559
                  INT       -0.0000000559     RAT   1.0000000001
 IT   8  charge   DNS       -0.0039389470
                  INT       -0.0039389470     RAT   1.0000000000
 IT   8  spin     DNS        0.0000056112
                  INT        0.0000056112     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001041
                  INT       -0.0000001041     RAT   0.9999999989

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999989686
 <SCF>:     TOTDOSEF    33.7343022095  TOTDOSEFX   33.7343022095

 <CHRDNS>:  TOTNOS       8.9999989686  DQ          -0.0000010314
 <CHRDNS>:  TOTDOS      33.7343022095  TOTDOSX     33.7343022095


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000103 els.
 E_F CORRECTION      0.00000003
 NEW FERMI ENERGY    0.69784425


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28203273 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7370   0.6866   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0004  -0.0000   0.00002 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0004  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.19093388 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.5968   0.7500   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6440   3.5881   -0.0004  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3968   0.0639    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0004  -0.0000   0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.83924427 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.02
  p    2.5595   0.7869   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.9872   4.6037    0.0002  -0.0002  -0.00005  0.00000     0.00 cor    0.02
  f    0.3813   0.0610    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846    0.0002  -0.0002  -0.00005  0.00000    -0.01 v+c    0.01
 E_band         3.48417456 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27901994 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.6450   0.6959    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0003   0.0000  -0.00001  0.00000     0.00 cor   -0.00
  f    0.4141   0.0674   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0003   0.0000  -0.00001  0.00000     0.00 v+c    0.00
 E_band         2.18370655 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.5155   0.7582    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.4383   3.5874    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3975   0.0643   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0004   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.83086694 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.4850   0.7937    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0002   0.0002   0.00007 -0.00000    -0.00 cor   -0.02
  f    0.3819   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0002   0.0002   0.00007 -0.00000     0.01 v+c   -0.01
 E_band         3.47789038 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0000           -0.00000
 E_band         4.89185336 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384391117789     
 <SCF>:   QEL    21.910820539718003     
 <SCF>:   QEL    23.004044488061204     
 <SCF>:   QEL    24.084588195673525     
 <SCF>:   QEL    12.994824157304357     
 <SCF>:   QEL    21.917050938256278     
 <SCF>:   QEL    23.009827343039444     
 <SCF>:   QEL    24.090486868494157     

          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  12.98838  -0.01162  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918   0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404   0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459   0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  3.7364D-07     B =  3.3284D-07
     rms-error for type  2:  V =  3.9538D-07     B =  4.1121D-07
     rms-error for type  3:  V =  8.5097D-07     B =  2.2256D-07
     rms-error for type  4:  V =  1.5498D-06     B =  4.4321D-07
     rms-error for type  5:  V =  3.0808D-07     B =  2.2620D-07
     rms-error for type  6:  V =  7.7947D-08     B =  8.6168D-07
     rms-error for type  7:  V =  1.8511D-07     B =  5.1211D-07
     rms-error for type  8:  V =  2.7915D-07     B =  1.7432D-06
     iter.  95     average:  V =  1.5498D-06     B =  1.7432D-06

     execution time for last iteration        11.112 sec


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


 *******************************************************************************
  95 ERR 0.155E-05 0.174E-05 EF  0.69784  0.00000 D  33.734 M   0.0000  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634817     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146256     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702013
          Ti     2  22   2  p  3/2     -31.279017     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042248     2     2    core     -
          V      3  23   2  s  1/2     -42.997828     2     4    core     -
          V      3  23   2  p  1/2     -36.122154
          V      3  23   2  p  3/2     -35.601862     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210971     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055882     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744139
          Cr     4  24   2  p  3/2     -40.110543     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638083     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149814     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705540
          Ti     6  22   2  p  3/2     -31.282546     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045426     2     2    core     -
          V      7  23   2  s  1/2     -43.001096     2     4    core     -
          V      7  23   2  p  1/2     -36.125410
          V      7  23   2  p  3/2     -35.605120     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027396     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213083     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057876     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746142
          Cr     8  24   2  p  3/2     -40.112546     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593523      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593521       345273.056     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692399       -23342.782    -1.000
   1   2s1/2  1/2  -1   1      -6.75692397        23342.782     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96775377        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775376        -1181.746    -0.333
   1   2p1/2 -1/2   1   6      -4.00008941        -6007.469     0.333
   1   2p3/2  1/2  -2   2      -3.96775375         1181.745     0.333
   1   2p1/2  1/2   1   2      -4.00008942         6007.470    -0.333
   1   2p3/2  3/2  -2   1      -3.96775375         3545.237     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    -355.63481680     -1761354.783    -0.992
   2   1s1/2  1/2  -1   1    -355.63481681      1761354.783     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14625554      -154129.381    -0.999
   2   2s1/2  1/2  -1   1     -38.14625546       154129.381     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901748       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901746        -8615.409    -0.333
   2   2p1/2 -1/2   1   6     -31.70201338       -45067.666     0.332
   2   2p3/2  1/2  -2   2     -31.27901744         8615.407     0.333
   2   2p1/2  1/2   1   2     -31.70201340        45067.668    -0.332
   2   2p3/2  3/2  -2   1     -31.27901742        25846.223     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107299       -21236.605    -1.000
   2   3s1/2  1/2  -1   2      -3.38107276        21236.605     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64830678        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830671         -989.981    -0.333
   2   3p1/2 -1/2   1   5      -1.69647649        -5193.187     0.333
   2   3p3/2  1/2  -2   6      -1.64830664          989.973     0.333
   2   3p1/2  1/2   1   2      -1.69647657         5193.195    -0.333
   2   3p3/2  3/2  -2   2      -1.64830657         2969.931     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    -392.04224754     -2023733.446    -0.991
   3   1s1/2  1/2  -1   1    -392.04224754      2023733.446     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782826      -180157.978    -0.998
   3   2s1/2  1/2  -1   2     -42.99782722       180157.983     0.998
                                                      0.006    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186290       -30276.050    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186263       -10092.030    -0.333
   3   2p1/2 -1/2   1   5     -36.12215353       -53013.378     0.332
   3   2p3/2  1/2  -2   2     -35.60186236        10092.004     0.333
   3   2p1/2  1/2   1   2     -36.12215380        53013.403    -0.332
   3   2p3/2  3/2  -2   1     -35.60186209        30276.051     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94301915       -25399.039    -1.000
   3   3s1/2  1/2  -1   2      -3.94301646        25399.037     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.02489509        -3601.918    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489422        -1200.682    -0.333
   3   3p1/2 -1/2   1   5      -2.08637866        -6326.647     0.333
   3   3p3/2  1/2  -2   2      -2.02489334         1200.596     0.333
   3   3p1/2  1/2   1   2      -2.08637954         6326.734    -0.333
   3   3p3/2  3/2  -2   2      -2.02489247         3601.917     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    -430.21097139     -2312160.710    -0.990
   4   1s1/2  1/2  -1   1    -430.21097136      2312160.711     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05588407      -209109.674    -0.998
   4   2s1/2  1/2  -1   2     -48.05587937       209109.700     0.998
                                                      0.026    -0.000

   4   2p3/2 -3/2  -2   9     -40.11054501       -35186.671    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054379       -11728.948    -0.333
   4   2p1/2 -1/2   1   5     -40.74413826       -61883.291     0.332
   4   2p3/2  1/2  -2   6     -40.11054256        11728.834     0.333
   4   2p1/2  1/2   1   2     -40.74413946        61883.401    -0.332
   4   2p3/2  3/2  -2   2     -40.11054133        35186.676     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49480722       -29945.309    -1.000
   4   3s1/2  1/2  -1   3      -4.49479619        29945.298     1.000
                                                     -0.011     0.000

   4   3p3/2 -3/2  -2  14      -2.38752078        -4285.866    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751721        -1428.790    -0.333
   4   3p1/2 -1/2   1   5      -2.46425399        -7564.610     0.333
   4   3p3/2  1/2  -2   3      -2.38751363         1428.453     0.333
   4   3p1/2  1/2   1   3      -2.46425758         7564.949    -0.333
   4   3p3/2  3/2  -2   3      -2.38751006         4285.863     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (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    -109.39919109      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919110       345273.550     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933977       -23344.557    -1.000
   5   2s1/2  1/2  -1   1      -6.75933978        23344.557     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019339        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019339        -1181.887    -0.333
   5   2p1/2 -1/2   1   6      -4.00253322        -6008.182     0.333
   5   2p3/2  1/2  -2   2      -3.97019340         1181.888     0.333
   5   2p1/2  1/2   1   2      -4.00253321         6008.181    -0.333
   5   2p3/2  3/2  -2   1      -3.97019340         3545.662     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    -355.63808296     -1761354.546    -0.992
   6   1s1/2  1/2  -1   1    -355.63808296      1761354.546     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981440      -154129.236    -0.999
   6   2s1/2  1/2  -1   1     -38.14981451       154129.236     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.28254579       -25846.147    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254581        -8615.381    -0.333
   6   2p1/2 -1/2   1   6     -31.70554026       -45067.532     0.332
   6   2p3/2  1/2  -2   2     -31.28254584         8615.384     0.333
   6   2p1/2  1/2   1   2     -31.70554023        45067.529    -0.332
   6   2p3/2  3/2  -2   1     -31.28254587        25846.147     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374846       -21241.455    -1.000
   6   3s1/2  1/2  -1   2      -3.38374878        21241.455     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65073188        -2971.043    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073198         -990.342    -0.333
   6   3p1/2 -1/2   1   5      -1.69892463        -5195.093     0.333
   6   3p3/2  1/2  -2   6      -1.65073208          990.353     0.333
   6   3p1/2  1/2   1   2      -1.69892453         5195.082    -0.333
   6   3p3/2  3/2  -2   2      -1.65073218         2971.043     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   6    -392.04542643     -2023733.478    -0.991
   7   1s1/2  1/2  -1   1    -392.04542643      2023733.478     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00109563      -180158.001    -0.998
   7   2s1/2  1/2  -1   2     -43.00109613       180157.998     0.998
                                                     -0.003     0.000

   7   2p3/2 -3/2  -2   9     -35.60511941       -30276.032    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511953       -10092.004    -0.333
   7   2p1/2 -1/2   1   5     -36.12541040       -53013.361     0.332
   7   2p3/2  1/2  -2   2     -35.60511966        10092.017     0.333
   7   2p1/2  1/2   1   2     -36.12541028        53013.349    -0.332
   7   2p3/2  3/2  -2   1     -35.60511979        30276.032     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94569474       -25402.745    -1.000
   7   3s1/2  1/2  -1   2      -3.94569602        25402.746     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02739491        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739533        -1200.918    -0.333
   7   3p1/2 -1/2   1   5      -2.08889949        -6328.240     0.333
   7   3p3/2  1/2  -2   2      -2.02739574         1200.959     0.333
   7   3p1/2  1/2   1   2      -2.08889908         6328.198    -0.333
   7   3p3/2  3/2  -2   2      -2.02739616         3602.816     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    -430.21308265     -2312161.077    -0.990
   8   1s1/2  1/2  -1   1    -430.21308268      2312161.076     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05787304      -209109.874    -0.998
   8   2s1/2  1/2  -1   2     -48.05787916       209109.840     0.998
                                                     -0.034     0.000

   8   2p3/2 -3/2  -2   9     -40.11254315       -35186.718    -0.998
   8   2p3/2 -1/2  -2   3     -40.11254475       -11728.831    -0.333
   8   2p1/2 -1/2   1   5     -40.74614287       -61883.490     0.332
   8   2p3/2  1/2  -2   6     -40.11254635        11728.979     0.333
   8   2p1/2  1/2   1   2     -40.74614131        61883.347    -0.332
   8   2p3/2  3/2  -2   2     -40.11254794        35186.712     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49654416       -29947.294    -1.000
   8   3s1/2  1/2  -1   3      -4.49655853        29947.309     1.000
                                                      0.015    -0.000

   8   3p3/2 -3/2  -2  14      -2.38915818        -4286.391    -1.000
   8   3p3/2 -1/2  -2   3      -2.38916283        -1428.578    -0.333
   8   3p1/2 -1/2   1   5      -2.46591934        -7565.893     0.333
   8   3p3/2  1/2  -2   3      -2.38916749         1429.017     0.333
   8   3p1/2  1/2   1   3      -2.46591466         7565.451    -0.333
   8   3p3/2  3/2  -2   3      -2.38917214         4286.394     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.020
                                      (S)            -0.020
  *********************************************************


          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       -0.0318342673
                  INT       -0.0318342673     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000427
                  INT       -0.0000000427     RAT   1.0000000002
 IT   1  orbital  DNS        0.0000000010
                  INT        0.0000000010     RAT   1.0000000090
 IT   2  charge   DNS       -0.0392962471
                  INT       -0.0392962471     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001623
                  INT        0.0000001623     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000592
                  INT       -0.0000000592     RAT   1.0000000003
 IT   3  charge   DNS       -0.0197932731
                  INT       -0.0197932731     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000020357
                  INT       -0.0000020357     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000668
                  INT        0.0000000668     RAT   0.9999999996
 IT   4  charge   DNS        0.0014221870
                  INT        0.0014221870     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000049082
                  INT       -0.0000049082     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000585
                  INT        0.0000000585     RAT   0.9999999985
 IT   5  charge   DNS       -0.0320007295
                  INT       -0.0320007295     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000169
                  INT       -0.0000000169     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000008
                  INT       -0.0000000008     RAT   1.0000000536
 IT   6  charge   DNS       -0.0420107357
                  INT       -0.0420107357     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000003333
                  INT       -0.0000003333     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000361
                  INT        0.0000000361     RAT   0.9999999997
 IT   7  charge   DNS       -0.0251659102
                  INT       -0.0251659102     RAT   1.0000000000
 IT   7  spin     DNS        0.0000011784
                  INT        0.0000011784     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000561
                  INT       -0.0000000561     RAT   1.0000000002
 IT   8  charge   DNS       -0.0039389519
                  INT       -0.0039389519     RAT   1.0000000000
 IT   8  spin     DNS        0.0000056137
                  INT        0.0000056137     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001043
                  INT       -0.0000001043     RAT   0.9999999993

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001406
 <SCF>:     TOTDOSEF    33.7342918368  TOTDOSEFX   33.7342918368

 <CHRDNS>:  TOTNOS       9.0000001406  DQ           0.0000001406
 <CHRDNS>:  TOTDOS      33.7342918368  TOTDOSX     33.7342918368


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000014 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69784424


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28203272 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7370   0.6866   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0004  -0.0000   0.00002 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0004  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.19093387 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.5968   0.7500   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6439   3.5881   -0.0004  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3968   0.0639    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0004  -0.0000   0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.83924425 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.02
  p    2.5595   0.7869   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.9872   4.6037    0.0002  -0.0002  -0.00005  0.00000     0.00 cor    0.02
  f    0.3813   0.0610    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846    0.0002  -0.0002  -0.00005  0.00000    -0.01 v+c    0.01
 E_band         3.48417452 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27901993 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.6450   0.6959    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0003   0.0000  -0.00001  0.00000     0.00 cor   -0.00
  f    0.4141   0.0674   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0003   0.0000  -0.00001  0.00000     0.00 v+c    0.00
 E_band         2.18370654 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.5155   0.7582    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.4383   3.5874    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3975   0.0643   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0004   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.83086693 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.4850   0.7937    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0002   0.0002   0.00007 -0.00000    -0.00 cor   -0.02
  f    0.3819   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0002   0.0002   0.00007 -0.00000     0.01 v+c   -0.01
 E_band         3.47789036 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0000           -0.00000
 E_band         4.89185333 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384402121865     
 <SCF>:   QEL    21.910820552738986     
 <SCF>:   QEL    23.004044474690104     
 <SCF>:   QEL    24.084588170831111     
 <SCF>:   QEL    12.994824168951499     
 <SCF>:   QEL    21.917050942845343     
 <SCF>:   QEL    23.009827341163170     
 <SCF>:   QEL    24.090486869166181     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918   0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.4857D-07     B =  3.0468D-07
     rms-error for type  2:  V =  1.9025D-07     B =  3.9409D-07
     rms-error for type  3:  V =  1.0112D-06     B =  2.1712D-07
     rms-error for type  4:  V =  1.2735D-06     B =  4.2941D-07
     rms-error for type  5:  V =  1.4187D-07     B =  1.9801D-07
     rms-error for type  6:  V =  7.2992D-08     B =  8.1884D-07
     rms-error for type  7:  V =  2.4329D-07     B =  5.0886D-07
     rms-error for type  8:  V =  2.0502D-07     B =  1.6980D-06
     iter.  96     average:  V =  1.2735D-06     B =  1.6980D-06

     execution time for last iteration        11.107 sec


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


 *******************************************************************************
  96 ERR 0.127E-05 0.170E-05 EF  0.69784 -0.00000 D  33.734 M   0.0000  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634817     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146255     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702013
          Ti     2  22   2  p  3/2     -31.279017     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042247     2     2    core     -
          V      3  23   2  s  1/2     -42.997828     2     4    core     -
          V      3  23   2  p  1/2     -36.122154
          V      3  23   2  p  3/2     -35.601862     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210971     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055882     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744139
          Cr     4  24   2  p  3/2     -40.110543     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638083     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149814     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705540
          Ti     6  22   2  p  3/2     -31.282546     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045426     2     2    core     -
          V      7  23   2  s  1/2     -43.001096     2     4    core     -
          V      7  23   2  p  1/2     -36.125410
          V      7  23   2  p  3/2     -35.605120     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027396     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213083     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057876     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746142
          Cr     8  24   2  p  3/2     -40.112546     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593523      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593521       345273.056     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692399       -23342.782    -1.000
   1   2s1/2  1/2  -1   1      -6.75692397        23342.782     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96775377        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775376        -1181.746    -0.333
   1   2p1/2 -1/2   1   6      -4.00008941        -6007.469     0.333
   1   2p3/2  1/2  -2   2      -3.96775375         1181.745     0.333
   1   2p1/2  1/2   1   2      -4.00008942         6007.470    -0.333
   1   2p3/2  3/2  -2   1      -3.96775375         3545.237     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    -355.63481677     -1761354.783    -0.992
   2   1s1/2  1/2  -1   1    -355.63481678      1761354.783     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14625553      -154129.381    -0.999
   2   2s1/2  1/2  -1   1     -38.14625545       154129.381     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901746       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901744        -8615.409    -0.333
   2   2p1/2 -1/2   1   6     -31.70201337       -45067.666     0.332
   2   2p3/2  1/2  -2   2     -31.27901742         8615.407     0.333
   2   2p1/2  1/2   1   2     -31.70201339        45067.668    -0.332
   2   2p3/2  3/2  -2   1     -31.27901740        25846.223     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107299       -21236.605    -1.000
   2   3s1/2  1/2  -1   2      -3.38107277        21236.605     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64830678        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830671         -989.981    -0.333
   2   3p1/2 -1/2   1   5      -1.69647649        -5193.187     0.333
   2   3p3/2  1/2  -2   6      -1.64830664          989.973     0.333
   2   3p1/2  1/2   1   2      -1.69647656         5193.195    -0.333
   2   3p3/2  3/2  -2   2      -1.64830657         2969.931     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    -392.04224750     -2023733.445    -0.991
   3   1s1/2  1/2  -1   1    -392.04224750      2023733.446     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782823      -180157.978    -0.998
   3   2s1/2  1/2  -1   2     -42.99782721       180157.983     0.998
                                                      0.006    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186287       -30276.050    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186261       -10092.030    -0.333
   3   2p1/2 -1/2   1   5     -36.12215351       -53013.378     0.332
   3   2p3/2  1/2  -2   2     -35.60186234        10092.004     0.333
   3   2p1/2  1/2   1   2     -36.12215377        53013.403    -0.332
   3   2p3/2  3/2  -2   1     -35.60186207        30276.051     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94301912       -25399.039    -1.000
   3   3s1/2  1/2  -1   2      -3.94301648        25399.037     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.02489507        -3601.918    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489421        -1200.682    -0.333
   3   3p1/2 -1/2   1   5      -2.08637867        -6326.647     0.333
   3   3p3/2  1/2  -2   2      -2.02489335         1200.597     0.333
   3   3p1/2  1/2   1   2      -2.08637953         6326.733    -0.333
   3   3p3/2  3/2  -2   2      -2.02489249         3601.917     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    -430.21097135     -2312160.710    -0.990
   4   1s1/2  1/2  -1   1    -430.21097133      2312160.711     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05588406      -209109.674    -0.998
   4   2s1/2  1/2  -1   2     -48.05587936       209109.700     0.998
                                                      0.026    -0.000

   4   2p3/2 -3/2  -2   9     -40.11054500       -35186.671    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054378       -11728.948    -0.333
   4   2p1/2 -1/2   1   5     -40.74413825       -61883.291     0.332
   4   2p3/2  1/2  -2   6     -40.11054255        11728.834     0.333
   4   2p1/2  1/2   1   2     -40.74413945        61883.401    -0.332
   4   2p3/2  3/2  -2   2     -40.11054132        35186.676     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49480723       -29945.309    -1.000
   4   3s1/2  1/2  -1   3      -4.49479619        29945.298     1.000
                                                     -0.011     0.000

   4   3p3/2 -3/2  -2  14      -2.38752078        -4285.866    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751721        -1428.790    -0.333
   4   3p1/2 -1/2   1   5      -2.46425399        -7564.610     0.333
   4   3p3/2  1/2  -2   3      -2.38751363         1428.453     0.333
   4   3p1/2  1/2   1   3      -2.46425758         7564.949    -0.333
   4   3p3/2  3/2  -2   3      -2.38751006         4285.863     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.015
                                      (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    -109.39919109      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919110       345273.550     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933977       -23344.557    -1.000
   5   2s1/2  1/2  -1   1      -6.75933978        23344.557     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019339        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019339        -1181.887    -0.333
   5   2p1/2 -1/2   1   6      -4.00253322        -6008.182     0.333
   5   2p3/2  1/2  -2   2      -3.97019340         1181.888     0.333
   5   2p1/2  1/2   1   2      -4.00253322         6008.181    -0.333
   5   2p3/2  3/2  -2   1      -3.97019340         3545.662     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    -355.63808294     -1761354.546    -0.992
   6   1s1/2  1/2  -1   1    -355.63808293      1761354.546     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981439      -154129.236    -0.999
   6   2s1/2  1/2  -1   1     -38.14981450       154129.236     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.28254578       -25846.147    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254580        -8615.381    -0.333
   6   2p1/2 -1/2   1   6     -31.70554024       -45067.532     0.332
   6   2p3/2  1/2  -2   2     -31.28254583         8615.384     0.333
   6   2p1/2  1/2   1   2     -31.70554022        45067.529    -0.332
   6   2p3/2  3/2  -2   1     -31.28254586        25846.147     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374847       -21241.455    -1.000
   6   3s1/2  1/2  -1   2      -3.38374877        21241.455     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65073189        -2971.043    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073198         -990.343    -0.333
   6   3p1/2 -1/2   1   5      -1.69892463        -5195.092     0.333
   6   3p3/2  1/2  -2   6      -1.65073208          990.353     0.333
   6   3p1/2  1/2   1   2      -1.69892453         5195.082    -0.333
   6   3p3/2  3/2  -2   2      -1.65073217         2971.043     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   6    -392.04542640     -2023733.478    -0.991
   7   1s1/2  1/2  -1   1    -392.04542640      2023733.478     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00109561      -180158.001    -0.998
   7   2s1/2  1/2  -1   2     -43.00109612       180157.998     0.998
                                                     -0.003     0.000

   7   2p3/2 -3/2  -2   9     -35.60511938       -30276.032    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511952       -10092.004    -0.333
   7   2p1/2 -1/2   1   5     -36.12541039       -53013.361     0.332
   7   2p3/2  1/2  -2   2     -35.60511965        10092.017     0.333
   7   2p1/2  1/2   1   2     -36.12541026        53013.349    -0.332
   7   2p3/2  3/2  -2   1     -35.60511979        30276.032     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94569472       -25402.745    -1.000
   7   3s1/2  1/2  -1   2      -3.94569604        25402.746     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02739489        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739532        -1200.917    -0.333
   7   3p1/2 -1/2   1   5      -2.08889950        -6328.240     0.333
   7   3p3/2  1/2  -2   2      -2.02739575         1200.960     0.333
   7   3p1/2  1/2   1   2      -2.08889907         6328.198    -0.333
   7   3p3/2  3/2  -2   2      -2.02739618         3602.816     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    -430.21308260     -2312161.077    -0.990
   8   1s1/2  1/2  -1   1    -430.21308263      2312161.076     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05787306      -209109.874    -0.998
   8   2s1/2  1/2  -1   2     -48.05787910       209109.840     0.998
                                                     -0.034     0.000

   8   2p3/2 -3/2  -2   9     -40.11254316       -35186.718    -0.998
   8   2p3/2 -1/2  -2   3     -40.11254474       -11728.832    -0.333
   8   2p1/2 -1/2   1   5     -40.74614285       -61883.489     0.332
   8   2p3/2  1/2  -2   6     -40.11254632        11728.978     0.333
   8   2p1/2  1/2   1   2     -40.74614131        61883.348    -0.332
   8   2p3/2  3/2  -2   2     -40.11254790        35186.712     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49654426       -29947.294    -1.000
   8   3s1/2  1/2  -1   3      -4.49655844        29947.309     1.000
                                                      0.015    -0.000

   8   3p3/2 -3/2  -2  14      -2.38915827        -4286.391    -1.000
   8   3p3/2 -1/2  -2   3      -2.38916286        -1428.581    -0.333
   8   3p1/2 -1/2   1   5      -2.46591931        -7565.890     0.333
   8   3p3/2  1/2  -2   3      -2.38916746         1429.014     0.333
   8   3p1/2  1/2   1   3      -2.46591469         7565.454    -0.333
   8   3p3/2  3/2  -2   3      -2.38917205         4286.394     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.020
                                      (S)            -0.020
  *********************************************************


          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       -0.0318342670
                  INT       -0.0318342670     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000414
                  INT       -0.0000000414     RAT   1.0000000004
 IT   1  orbital  DNS        0.0000000010
                  INT        0.0000000010     RAT   0.9999999818
 IT   2  charge   DNS       -0.0392962498
                  INT       -0.0392962498     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001648
                  INT        0.0000001648     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000584
                  INT       -0.0000000584     RAT   1.0000000003
 IT   3  charge   DNS       -0.0197932742
                  INT       -0.0197932742     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000020087
                  INT       -0.0000020087     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000663
                  INT        0.0000000663     RAT   1.0000000001
 IT   4  charge   DNS        0.0014221876
                  INT        0.0014221876     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000048863
                  INT       -0.0000048863     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000580
                  INT        0.0000000580     RAT   0.9999999999
 IT   5  charge   DNS       -0.0320007292
                  INT       -0.0320007292     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000158
                  INT       -0.0000000158     RAT   0.9999999998
 IT   5  orbital  DNS       -0.0000000008
                  INT       -0.0000000008     RAT   1.0000000621
 IT   6  charge   DNS       -0.0420107375
                  INT       -0.0420107375     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000003299
                  INT       -0.0000003299     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000365
                  INT        0.0000000365     RAT   1.0000000006
 IT   7  charge   DNS       -0.0251659113
                  INT       -0.0251659113     RAT   1.0000000000
 IT   7  spin     DNS        0.0000011927
                  INT        0.0000011927     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000562
                  INT       -0.0000000562     RAT   1.0000000003
 IT   8  charge   DNS       -0.0039389510
                  INT       -0.0039389510     RAT   1.0000000000
 IT   8  spin     DNS        0.0000055634
                  INT        0.0000055634     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001035
                  INT       -0.0000001035     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000072
 <SCF>:     TOTDOSEF    33.7342930834  TOTDOSEFX   33.7342930834

 <CHRDNS>:  TOTNOS       9.0000000072  DQ           0.0000000072
 <CHRDNS>:  TOTDOS      33.7342930834  TOTDOSX     33.7342930834


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

 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    0.69784424


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28203272 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7370   0.6866   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0004  -0.0000   0.00002 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0004  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.19093386 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.5968   0.7500   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6439   3.5881   -0.0004  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3968   0.0639    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0004  -0.0000   0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.83924425 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.02
  p    2.5595   0.7869   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.9872   4.6037    0.0002  -0.0002  -0.00005  0.00000     0.00 cor    0.02
  f    0.3813   0.0610    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846    0.0002  -0.0002  -0.00005  0.00000    -0.01 v+c    0.01
 E_band         3.48417453 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27901993 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.6450   0.6959    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0003   0.0000  -0.00001  0.00000     0.00 cor   -0.00
  f    0.4141   0.0674   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0003   0.0000  -0.00001  0.00000     0.00 v+c    0.00
 E_band         2.18370654 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.5155   0.7582    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.4383   3.5874    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3975   0.0643   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0004   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.83086692 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.4850   0.7937    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0002   0.0002   0.00007 -0.00000    -0.00 cor   -0.02
  f    0.3819   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0002   0.0002   0.00007 -0.00000     0.01 v+c   -0.01
 E_band         3.47789037 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0000           -0.00000
 E_band         4.89185333 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384402774987     
 <SCF>:   QEL    21.910820538296338     
 <SCF>:   QEL    23.004044487717078     
 <SCF>:   QEL    24.084588168581213     
 <SCF>:   QEL    12.994824174756872     
 <SCF>:   QEL    21.917050935831018     
 <SCF>:   QEL    23.009827334362530     
 <SCF>:   QEL    24.090486880604516     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404   0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459   0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.4552D-07     B =  2.5003D-07
     rms-error for type  2:  V =  3.4946D-07     B =  3.7161D-07
     rms-error for type  3:  V =  8.0822D-07     B =  1.9617D-07
     rms-error for type  4:  V =  1.2075D-06     B =  4.9674D-07
     rms-error for type  5:  V =  1.0255D-07     B =  1.4436D-07
     rms-error for type  6:  V =  7.6929D-08     B =  7.4903D-07
     rms-error for type  7:  V =  3.2012D-07     B =  4.6981D-07
     rms-error for type  8:  V =  2.8511D-07     B =  1.5326D-06
     iter.  97     average:  V =  1.2075D-06     B =  1.5326D-06

     execution time for last iteration        11.117 sec


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


 *******************************************************************************
  97 ERR 0.121E-05 0.153E-05 EF  0.69784 -0.00000 D  33.734 M   0.0000  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634817     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146255     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702013
          Ti     2  22   2  p  3/2     -31.279017     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042247     2     2    core     -
          V      3  23   2  s  1/2     -42.997828     2     4    core     -
          V      3  23   2  p  1/2     -36.122154
          V      3  23   2  p  3/2     -35.601862     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210971     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055882     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744139
          Cr     4  24   2  p  3/2     -40.110543     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638083     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149814     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705540
          Ti     6  22   2  p  3/2     -31.282546     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045426     2     2    core     -
          V      7  23   2  s  1/2     -43.001096     2     4    core     -
          V      7  23   2  p  1/2     -36.125410
          V      7  23   2  p  3/2     -35.605120     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027396     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213082     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057876     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746142
          Cr     8  24   2  p  3/2     -40.112545     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593524      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593522       345273.056     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692401       -23342.782    -1.000
   1   2s1/2  1/2  -1   1      -6.75692399        23342.782     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96775378        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775378        -1181.746    -0.333
   1   2p1/2 -1/2   1   6      -4.00008942        -6007.469     0.333
   1   2p3/2  1/2  -2   2      -3.96775377         1181.745     0.333
   1   2p1/2  1/2   1   2      -4.00008943         6007.470    -0.333
   1   2p3/2  3/2  -2   1      -3.96775376         3545.237     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    -355.63481666     -1761354.783    -0.992
   2   1s1/2  1/2  -1   1    -355.63481666      1761354.782     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14625550      -154129.380    -0.999
   2   2s1/2  1/2  -1   1     -38.14625542       154129.381     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901743       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901741        -8615.409    -0.333
   2   2p1/2 -1/2   1   6     -31.70201333       -45067.666     0.332
   2   2p3/2  1/2  -2   2     -31.27901739         8615.407     0.333
   2   2p1/2  1/2   1   2     -31.70201335        45067.668    -0.332
   2   2p3/2  3/2  -2   1     -31.27901737        25846.223     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107299       -21236.605    -1.000
   2   3s1/2  1/2  -1   2      -3.38107278        21236.605     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64830678        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830672         -989.980    -0.333
   2   3p1/2 -1/2   1   5      -1.69647650        -5193.187     0.333
   2   3p3/2  1/2  -2   6      -1.64830665          989.973     0.333
   2   3p1/2  1/2   1   2      -1.69647657         5193.194    -0.333
   2   3p3/2  3/2  -2   2      -1.64830658         2969.931     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    -392.04224735     -2023733.445    -0.991
   3   1s1/2  1/2  -1   1    -392.04224735      2023733.445     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782815      -180157.978    -0.998
   3   2s1/2  1/2  -1   2     -42.99782718       180157.983     0.998
                                                      0.005    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186279       -30276.050    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186254       -10092.029    -0.333
   3   2p1/2 -1/2   1   5     -36.12215345       -53013.378     0.332
   3   2p3/2  1/2  -2   2     -35.60186228        10092.004     0.333
   3   2p1/2  1/2   1   2     -36.12215370        53013.402    -0.332
   3   2p3/2  3/2  -2   1     -35.60186203        30276.051     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94301907       -25399.039    -1.000
   3   3s1/2  1/2  -1   2      -3.94301654        25399.037     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.02489502        -3601.918    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489420        -1200.680    -0.333
   3   3p1/2 -1/2   1   5      -2.08637869        -6326.649     0.333
   3   3p3/2  1/2  -2   2      -2.02489338         1200.599     0.333
   3   3p1/2  1/2   1   2      -2.08637952         6326.731    -0.333
   3   3p3/2  3/2  -2   2      -2.02489255         3601.917     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    -430.21097116     -2312160.710    -0.990
   4   1s1/2  1/2  -1   1    -430.21097113      2312160.711     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05588402      -209109.673    -0.998
   4   2s1/2  1/2  -1   2     -48.05587932       209109.699     0.998
                                                      0.026    -0.000

   4   2p3/2 -3/2  -2   9     -40.11054495       -35186.671    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054372       -11728.948    -0.333
   4   2p1/2 -1/2   1   5     -40.74413819       -61883.291     0.332
   4   2p3/2  1/2  -2   6     -40.11054249        11728.834     0.333
   4   2p1/2  1/2   1   2     -40.74413939        61883.401    -0.332
   4   2p3/2  3/2  -2   2     -40.11054126        35186.676     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49480724       -29945.309    -1.000
   4   3s1/2  1/2  -1   3      -4.49479620        29945.298     1.000
                                                     -0.011     0.000

   4   3p3/2 -3/2  -2  14      -2.38752080        -4285.866    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751722        -1428.790    -0.333
   4   3p1/2 -1/2   1   5      -2.46425400        -7564.610     0.333
   4   3p3/2  1/2  -2   3      -2.38751364         1428.453     0.333
   4   3p1/2  1/2   1   3      -2.46425759         7564.949    -0.333
   4   3p3/2  3/2  -2   3      -2.38751006         4285.863     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    -109.39919111      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919112       345273.550     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933979       -23344.557    -1.000
   5   2s1/2  1/2  -1   1      -6.75933980        23344.557     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019341        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019341        -1181.887    -0.333
   5   2p1/2 -1/2   1   6      -4.00253324        -6008.182     0.333
   5   2p3/2  1/2  -2   2      -3.97019342         1181.888     0.333
   5   2p1/2  1/2   1   2      -4.00253324         6008.181    -0.333
   5   2p3/2  3/2  -2   1      -3.97019342         3545.662     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    -355.63808283     -1761354.546    -0.992
   6   1s1/2  1/2  -1   1    -355.63808282      1761354.546     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981437      -154129.236    -0.999
   6   2s1/2  1/2  -1   1     -38.14981447       154129.236     0.999
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2  10     -31.28254575       -25846.147    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254577        -8615.381    -0.333
   6   2p1/2 -1/2   1   6     -31.70554021       -45067.531     0.332
   6   2p3/2  1/2  -2   2     -31.28254580         8615.384     0.333
   6   2p1/2  1/2   1   2     -31.70554018        45067.529    -0.332
   6   2p3/2  3/2  -2   1     -31.28254582        25846.147     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374850       -21241.455    -1.000
   6   3s1/2  1/2  -1   2      -3.38374876        21241.455     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65073192        -2971.043    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073200         -990.343    -0.333
   6   3p1/2 -1/2   1   5      -1.69892463        -5195.092     0.333
   6   3p3/2  1/2  -2   6      -1.65073208          990.352     0.333
   6   3p1/2  1/2   1   2      -1.69892455         5195.083    -0.333
   6   3p3/2  3/2  -2   2      -1.65073217         2971.043     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   6    -392.04542627     -2023733.478    -0.991
   7   1s1/2  1/2  -1   1    -392.04542627      2023733.478     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00109555      -180158.001    -0.998
   7   2s1/2  1/2  -1   2     -43.00109612       180157.997     0.998
                                                     -0.003     0.000

   7   2p3/2 -3/2  -2   9     -35.60511932       -30276.032    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511947       -10092.003    -0.333
   7   2p1/2 -1/2   1   5     -36.12541035       -53013.362     0.332
   7   2p3/2  1/2  -2   2     -35.60511961        10092.018     0.333
   7   2p1/2  1/2   1   2     -36.12541021        53013.348    -0.332
   7   2p3/2  3/2  -2   1     -35.60511976        30276.032     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94569466       -25402.745    -1.000
   7   3s1/2  1/2  -1   2      -3.94569611        25402.746     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02739483        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739531        -1200.915    -0.333
   7   3p1/2 -1/2   1   5      -2.08889953        -6328.242     0.333
   7   3p3/2  1/2  -2   2      -2.02739578         1200.962     0.333
   7   3p1/2  1/2   1   2      -2.08889905         6328.196    -0.333
   7   3p3/2  3/2  -2   2      -2.02739625         3602.816     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    -430.21308239     -2312161.076    -0.990
   8   1s1/2  1/2  -1   1    -430.21308242      2312161.075     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05787311      -209109.873    -0.998
   8   2s1/2  1/2  -1   2     -48.05787895       209109.841     0.998
                                                     -0.032     0.000

   8   2p3/2 -3/2  -2   9     -40.11254317       -35186.718    -0.998
   8   2p3/2 -1/2  -2   3     -40.11254470       -11728.834    -0.333
   8   2p1/2 -1/2   1   5     -40.74614275       -61883.486     0.332
   8   2p3/2  1/2  -2   6     -40.11254622        11728.976     0.333
   8   2p1/2  1/2   1   2     -40.74614126        61883.350    -0.332
   8   2p3/2  3/2  -2   2     -40.11254774        35186.712     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49654452       -29947.295    -1.000
   8   3s1/2  1/2  -1   3      -4.49655820        29947.309     1.000
                                                      0.014    -0.000

   8   3p3/2 -3/2  -2  14      -2.38915852        -4286.391    -1.000
   8   3p3/2 -1/2  -2   3      -2.38916295        -1428.589    -0.333
   8   3p1/2 -1/2   1   5      -2.46591923        -7565.883     0.333
   8   3p3/2  1/2  -2   3      -2.38916738         1429.006     0.333
   8   3p1/2  1/2   1   3      -2.46591478         7565.461    -0.333
   8   3p3/2  3/2  -2   3      -2.38917182         4286.394     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.019
                                      (S)            -0.019
  *********************************************************


          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       -0.0318342675
                  INT       -0.0318342675     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000382
                  INT       -0.0000000382     RAT   0.9999999992
 IT   1  orbital  DNS        0.0000000010
                  INT        0.0000000010     RAT   1.0000000189
 IT   2  charge   DNS       -0.0392962455
                  INT       -0.0392962455     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001710
                  INT        0.0000001710     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000561
                  INT       -0.0000000561     RAT   1.0000000002
 IT   3  charge   DNS       -0.0197932715
                  INT       -0.0197932715     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000019385
                  INT       -0.0000019385     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000648
                  INT        0.0000000648     RAT   0.9999999995
 IT   4  charge   DNS        0.0014221867
                  INT        0.0014221867     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000048220
                  INT       -0.0000048220     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000568
                  INT        0.0000000568     RAT   0.9999999998
 IT   5  charge   DNS       -0.0320007296
                  INT       -0.0320007296     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000133
                  INT       -0.0000000133     RAT   0.9999999984
 IT   5  orbital  DNS       -0.0000000008
                  INT       -0.0000000008     RAT   1.0000000615
 IT   6  charge   DNS       -0.0420107344
                  INT       -0.0420107344     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000003209
                  INT       -0.0000003209     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000374
                  INT        0.0000000374     RAT   1.0000000003
 IT   7  charge   DNS       -0.0251659092
                  INT       -0.0251659092     RAT   1.0000000000
 IT   7  spin     DNS        0.0000012263
                  INT        0.0000012263     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000566
                  INT       -0.0000000566     RAT   0.9999999995
 IT   8  charge   DNS       -0.0039389517
                  INT       -0.0039389517     RAT   1.0000000000
 IT   8  spin     DNS        0.0000054266
                  INT        0.0000054266     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000001010
                  INT       -0.0000001010     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002354
 <SCF>:     TOTDOSEF    33.7342917155  TOTDOSEFX   33.7342917155

 <CHRDNS>:  TOTNOS       9.0000002354  DQ           0.0000002354
 <CHRDNS>:  TOTDOS      33.7342917155  TOTDOSX     33.7342917155


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000024 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69784424


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28203271 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7370   0.6866   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0004  -0.0000   0.00002 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0004  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.19093385 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.5968   0.7500   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6439   3.5881   -0.0004  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3968   0.0639    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0004  -0.0000   0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.83924423 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.02
  p    2.5595   0.7869   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.9872   4.6037    0.0002  -0.0002  -0.00005  0.00000     0.00 cor    0.02
  f    0.3813   0.0610    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846    0.0002  -0.0002  -0.00005  0.00000    -0.01 v+c    0.01
 E_band         3.48417447 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27901992 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.6450   0.6959    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0003   0.0000  -0.00001  0.00000     0.00 cor   -0.00
  f    0.4141   0.0674   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0003   0.0000  -0.00001  0.00000     0.00 v+c    0.00
 E_band         2.18370653 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.5155   0.7582    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.4383   3.5874    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3975   0.0643   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0004   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.83086691 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.4850   0.7937    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0002   0.0002   0.00007 -0.00000    -0.00 cor   -0.02
  f    0.3819   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0002   0.0002   0.00007 -0.00000     0.01 v+c   -0.01
 E_band         3.47789032 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0000           -0.00000
 E_band         4.89185328 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384410647679     
 <SCF>:   QEL    21.910820558720221     
 <SCF>:   QEL    23.004044508344588     
 <SCF>:   QEL    24.084588101019158     
 <SCF>:   QEL    12.994824195673308     
 <SCF>:   QEL    21.917050956367937     
 <SCF>:   QEL    23.009827352932458     
 <SCF>:   QEL    24.090486840850801     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.8670D-07     B =  1.5612D-07
     rms-error for type  2:  V =  3.5532D-08     B =  2.9744D-07
     rms-error for type  3:  V =  4.1735D-07     B =  1.4745D-07
     rms-error for type  4:  V =  2.7165D-07     B =  6.8368D-07
     rms-error for type  5:  V =  3.2016D-07     B =  5.2428D-08
     rms-error for type  6:  V =  2.0281D-07     B =  5.6980D-07
     rms-error for type  7:  V =  1.2044D-07     B =  3.7428D-07
     rms-error for type  8:  V =  4.0043D-07     B =  1.2617D-06
     iter.  98     average:  V =  4.1735D-07     B =  1.2617D-06

     execution time for last iteration        11.108 sec


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


 *******************************************************************************
  98 ERR 0.417E-06 0.126E-05 EF  0.69784 -0.00000 D  33.734 M   0.0000  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634817     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146255     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702013
          Ti     2  22   2  p  3/2     -31.279017     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042247     2     2    core     -
          V      3  23   2  s  1/2     -42.997828     2     4    core     -
          V      3  23   2  p  1/2     -36.122153
          V      3  23   2  p  3/2     -35.601862     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210971     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055882     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744139
          Cr     4  24   2  p  3/2     -40.110543     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638083     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149814     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705540
          Ti     6  22   2  p  3/2     -31.282546     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045426     2     2    core     -
          V      7  23   2  s  1/2     -43.001096     2     4    core     -
          V      7  23   2  p  1/2     -36.125410
          V      7  23   2  p  3/2     -35.605119     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027396     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213082     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057876     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746142
          Cr     8  24   2  p  3/2     -40.112545     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593522      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593520       345273.056     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692400       -23342.782    -1.000
   1   2s1/2  1/2  -1   1      -6.75692398        23342.782     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96775377        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775376        -1181.746    -0.333
   1   2p1/2 -1/2   1   6      -4.00008941        -6007.469     0.333
   1   2p3/2  1/2  -2   2      -3.96775376         1181.745     0.333
   1   2p1/2  1/2   1   2      -4.00008942         6007.470    -0.333
   1   2p3/2  3/2  -2   1      -3.96775375         3545.237     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    -355.63481656     -1761354.782    -0.992
   2   1s1/2  1/2  -1   1    -355.63481657      1761354.782     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14625546      -154129.380    -0.999
   2   2s1/2  1/2  -1   1     -38.14625538       154129.381     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901737       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901736        -8615.409    -0.333
   2   2p1/2 -1/2   1   6     -31.70201328       -45067.666     0.332
   2   2p3/2  1/2  -2   2     -31.27901734         8615.407     0.333
   2   2p1/2  1/2   1   2     -31.70201330        45067.668    -0.332
   2   2p3/2  3/2  -2   1     -31.27901732        25846.223     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107298       -21236.605    -1.000
   2   3s1/2  1/2  -1   2      -3.38107278        21236.605     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64830677        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830671         -989.980    -0.333
   2   3p1/2 -1/2   1   5      -1.69647650        -5193.188     0.333
   2   3p3/2  1/2  -2   6      -1.64830665          989.974     0.333
   2   3p1/2  1/2   1   2      -1.69647656         5193.194    -0.333
   2   3p3/2  3/2  -2   2      -1.64830659         2969.931     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    -392.04224721     -2023733.445    -0.991
   3   1s1/2  1/2  -1   1    -392.04224720      2023733.445     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782806      -180157.978    -0.998
   3   2s1/2  1/2  -1   2     -42.99782713       180157.983     0.998
                                                      0.005    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186269       -30276.050    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186245       -10092.029    -0.333
   3   2p1/2 -1/2   1   5     -36.12215338       -53013.379     0.332
   3   2p3/2  1/2  -2   2     -35.60186221        10092.005     0.333
   3   2p1/2  1/2   1   2     -36.12215361        53013.402    -0.332
   3   2p3/2  3/2  -2   1     -35.60186197        30276.051     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94301899       -25399.038    -1.000
   3   3s1/2  1/2  -1   2      -3.94301660        25399.037     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.02489494        -3601.918    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489416        -1200.678    -0.333
   3   3p1/2 -1/2   1   5      -2.08637870        -6326.651     0.333
   3   3p3/2  1/2  -2   2      -2.02489339         1200.601     0.333
   3   3p1/2  1/2   1   2      -2.08637948         6326.729    -0.333
   3   3p3/2  3/2  -2   2      -2.02489261         3601.917     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    -430.21097102     -2312160.710    -0.990
   4   1s1/2  1/2  -1   1    -430.21097100      2312160.710     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05588398      -209109.673    -0.998
   4   2s1/2  1/2  -1   2     -48.05587926       209109.699     0.998
                                                      0.026    -0.000

   4   2p3/2 -3/2  -2   9     -40.11054490       -35186.671    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054366       -11728.949    -0.333
   4   2p1/2 -1/2   1   5     -40.74413813       -61883.290     0.332
   4   2p3/2  1/2  -2   6     -40.11054243        11728.834     0.333
   4   2p1/2  1/2   1   2     -40.74413933        61883.401    -0.332
   4   2p3/2  3/2  -2   2     -40.11054120        35186.676     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49480726       -29945.309    -1.000
   4   3s1/2  1/2  -1   3      -4.49479617        29945.298     1.000
                                                     -0.011     0.000

   4   3p3/2 -3/2  -2  14      -2.38752082        -4285.866    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751722        -1428.791    -0.333
   4   3p1/2 -1/2   1   5      -2.46425398        -7564.609     0.333
   4   3p3/2  1/2  -2   3      -2.38751363         1428.452     0.333
   4   3p1/2  1/2   1   3      -2.46425759         7564.950    -0.333
   4   3p3/2  3/2  -2   3      -2.38751004         4285.863     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    -109.39919109      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919110       345273.550     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933978       -23344.557    -1.000
   5   2s1/2  1/2  -1   1      -6.75933979        23344.557     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019340        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019341        -1181.887    -0.333
   5   2p1/2 -1/2   1   6      -4.00253323        -6008.182     0.333
   5   2p3/2  1/2  -2   2      -3.97019341         1181.888     0.333
   5   2p1/2  1/2   1   2      -4.00253323         6008.181    -0.333
   5   2p3/2  3/2  -2   1      -3.97019342         3545.662     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    -355.63808274     -1761354.545    -0.992
   6   1s1/2  1/2  -1   1    -355.63808273      1761354.545     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981434      -154129.236    -0.999
   6   2s1/2  1/2  -1   1     -38.14981442       154129.235     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28254571       -25846.147    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254573        -8615.381    -0.333
   6   2p1/2 -1/2   1   6     -31.70554016       -45067.531     0.332
   6   2p3/2  1/2  -2   2     -31.28254575         8615.383     0.333
   6   2p1/2  1/2   1   2     -31.70554014        45067.529    -0.332
   6   2p3/2  3/2  -2   1     -31.28254577        25846.147     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374851       -21241.455    -1.000
   6   3s1/2  1/2  -1   2      -3.38374874        21241.455     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65073193        -2971.043    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073200         -990.344    -0.333
   6   3p1/2 -1/2   1   5      -1.69892462        -5195.091     0.333
   6   3p3/2  1/2  -2   6      -1.65073207          990.351     0.333
   6   3p1/2  1/2   1   2      -1.69892455         5195.084    -0.333
   6   3p3/2  3/2  -2   2      -1.65073214         2971.043     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   6    -392.04542616     -2023733.478    -0.991
   7   1s1/2  1/2  -1   1    -392.04542616      2023733.477     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00109548      -180158.001    -0.998
   7   2s1/2  1/2  -1   2     -43.00109609       180157.997     0.998
                                                     -0.003     0.000

   7   2p3/2 -3/2  -2   9     -35.60511924       -30276.032    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511940       -10092.003    -0.333
   7   2p1/2 -1/2   1   5     -36.12541030       -53013.363     0.332
   7   2p3/2  1/2  -2   2     -35.60511956        10092.018     0.333
   7   2p1/2  1/2   1   2     -36.12541014        53013.348    -0.332
   7   2p3/2  3/2  -2   1     -35.60511972        30276.031     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94569459       -25402.745    -1.000
   7   3s1/2  1/2  -1   2      -3.94569617        25402.746     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02739476        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739528        -1200.913    -0.333
   7   3p1/2 -1/2   1   5      -2.08889954        -6328.245     0.333
   7   3p3/2  1/2  -2   2      -2.02739579         1200.964     0.333
   7   3p1/2  1/2   1   2      -2.08889903         6328.193    -0.333
   7   3p3/2  3/2  -2   2      -2.02739631         3602.816     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    -430.21308224     -2312161.076    -0.990
   8   1s1/2  1/2  -1   1    -430.21308227      2312161.075     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05787316      -209109.872    -0.998
   8   2s1/2  1/2  -1   2     -48.05787878       209109.841     0.998
                                                     -0.031     0.000

   8   2p3/2 -3/2  -2   9     -40.11254319       -35186.717    -0.998
   8   2p3/2 -1/2  -2   3     -40.11254465       -11728.837    -0.333
   8   2p1/2 -1/2   1   5     -40.74614265       -61883.484     0.332
   8   2p3/2  1/2  -2   6     -40.11254612        11728.973     0.333
   8   2p1/2  1/2   1   2     -40.74614121        61883.353    -0.332
   8   2p3/2  3/2  -2   2     -40.11254759        35186.712     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49654477       -29947.295    -1.000
   8   3s1/2  1/2  -1   3      -4.49655793        29947.309     1.000
                                                      0.014    -0.000

   8   3p3/2 -3/2  -2  14      -2.38915877        -4286.391    -1.000
   8   3p3/2 -1/2  -2   3      -2.38916303        -1428.597    -0.333
   8   3p1/2 -1/2   1   5      -2.46591914        -7565.875     0.333
   8   3p3/2  1/2  -2   3      -2.38916729         1428.998     0.333
   8   3p1/2  1/2   1   3      -2.46591486         7565.470    -0.333
   8   3p3/2  3/2  -2   3      -2.38917156         4286.394     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.018
                                      (S)            -0.018
  *********************************************************


          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       -0.0318342667
                  INT       -0.0318342667     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000344
                  INT       -0.0000000344     RAT   1.0000000002
 IT   1  orbital  DNS        0.0000000010
                  INT        0.0000000010     RAT   1.0000000479
 IT   2  charge   DNS       -0.0392962501
                  INT       -0.0392962501     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001796
                  INT        0.0000001796     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000537
                  INT       -0.0000000537     RAT   1.0000000002
 IT   3  charge   DNS       -0.0197932740
                  INT       -0.0197932740     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000018616
                  INT       -0.0000018616     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000633
                  INT        0.0000000633     RAT   0.9999999998
 IT   4  charge   DNS        0.0014221873
                  INT        0.0014221873     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000047647
                  INT       -0.0000047647     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000556
                  INT        0.0000000556     RAT   0.9999999997
 IT   5  charge   DNS       -0.0320007289
                  INT       -0.0320007289     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000102
                  INT       -0.0000000102     RAT   1.0000000018
 IT   5  orbital  DNS       -0.0000000007
                  INT       -0.0000000007     RAT   0.9999999334
 IT   6  charge   DNS       -0.0420107377
                  INT       -0.0420107377     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000003087
                  INT       -0.0000003087     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000386
                  INT        0.0000000386     RAT   1.0000000002
 IT   7  charge   DNS       -0.0251659103
                  INT       -0.0251659103     RAT   1.0000000000
 IT   7  spin     DNS        0.0000012656
                  INT        0.0000012656     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000569
                  INT       -0.0000000569     RAT   0.9999999995
 IT   8  charge   DNS       -0.0039389498
                  INT       -0.0039389498     RAT   1.0000000000
 IT   8  spin     DNS        0.0000052885
                  INT        0.0000052885     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000000985
                  INT       -0.0000000985     RAT   0.9999999986

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999329
 <SCF>:     TOTDOSEF    33.7342942843  TOTDOSEFX   33.7342942843

 <CHRDNS>:  TOTNOS       8.9999999329  DQ          -0.0000000671
 <CHRDNS>:  TOTDOS      33.7342942843  TOTDOSX     33.7342942843


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

 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    0.69784424


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28203271 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7370   0.6866   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0004  -0.0000   0.00002 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0004  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.19093386 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.5968   0.7500   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6439   3.5881   -0.0004  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3968   0.0639    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0004  -0.0000   0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.83924425 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.02
  p    2.5595   0.7869   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.9872   4.6037    0.0002  -0.0002  -0.00005  0.00000     0.00 cor    0.02
  f    0.3813   0.0610    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846    0.0002  -0.0002  -0.00005  0.00000    -0.01 v+c    0.01
 E_band         3.48417445 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27901992 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.6450   0.6959    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0003   0.0000  -0.00001  0.00000     0.00 cor   -0.00
  f    0.4141   0.0674   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0003   0.0000  -0.00001  0.00000     0.00 v+c    0.00
 E_band         2.18370654 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.5155   0.7582    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.4383   3.5874    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3975   0.0643   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0004   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.83086693 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.4850   0.7937    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0002   0.0002   0.00007 -0.00000    -0.00 cor   -0.02
  f    0.3819   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0002   0.0002   0.00007 -0.00000     0.01 v+c   -0.01
 E_band         3.47789034 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0000           -0.00000
 E_band         4.89185330 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384397423689     
 <SCF>:   QEL    21.910820569727512     
 <SCF>:   QEL    23.004044532815985     
 <SCF>:   QEL    24.084588052607987     
 <SCF>:   QEL    12.994824189967044     
 <SCF>:   QEL    21.917050960910526     
 <SCF>:   QEL    23.009827373602896     
 <SCF>:   QEL    24.090486849513233     

          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  12.98838  -0.01162  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404   0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459  -0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  9.6921D-08     B =  6.1738D-08
     rms-error for type  2:  V =  2.4458D-07     B =  2.4566D-07
     rms-error for type  3:  V =  9.5173D-08     B =  9.5778D-08
     rms-error for type  4:  V =  3.3589D-07     B =  1.0128D-06
     rms-error for type  5:  V =  1.5419D-07     B =  6.3618D-08
     rms-error for type  6:  V =  1.8649D-07     B =  4.0976D-07
     rms-error for type  7:  V =  1.0762D-07     B =  2.7545D-07
     rms-error for type  8:  V =  3.9082D-07     B =  9.1748D-07
     iter.  99     average:  V =  3.9082D-07     B =  1.0128D-06

     execution time for last iteration        11.107 sec


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


 *******************************************************************************
  99 ERR 0.391E-06 0.101E-05 EF  0.69784  0.00000 D  33.734 M   0.0000  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634817     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146255     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702013
          Ti     2  22   2  p  3/2     -31.279017     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042247     2     2    core     -
          V      3  23   2  s  1/2     -42.997828     2     4    core     -
          V      3  23   2  p  1/2     -36.122153
          V      3  23   2  p  3/2     -35.601862     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210971     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055882     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744139
          Cr     4  24   2  p  3/2     -40.110543     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638083     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149814     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705540
          Ti     6  22   2  p  3/2     -31.282546     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045426     2     2    core     -
          V      7  23   2  s  1/2     -43.001096     2     4    core     -
          V      7  23   2  p  1/2     -36.125410
          V      7  23   2  p  3/2     -35.605119     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027396     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213082     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057876     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746142
          Cr     8  24   2  p  3/2     -40.112545     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593521      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593519       345273.056     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692399       -23342.782    -1.000
   1   2s1/2  1/2  -1   1      -6.75692397        23342.782     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96775376        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775376        -1181.746    -0.333
   1   2p1/2 -1/2   1   6      -4.00008941        -6007.469     0.333
   1   2p3/2  1/2  -2   2      -3.96775375         1181.745     0.333
   1   2p1/2  1/2   1   2      -4.00008941         6007.470    -0.333
   1   2p3/2  3/2  -2   1      -3.96775374         3545.237     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    -355.63481655     -1761354.782    -0.992
   2   1s1/2  1/2  -1   1    -355.63481656      1761354.782     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14625545      -154129.380    -0.999
   2   2s1/2  1/2  -1   1     -38.14625538       154129.381     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901737       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901735        -8615.409    -0.333
   2   2p1/2 -1/2   1   6     -31.70201327       -45067.666     0.332
   2   2p3/2  1/2  -2   2     -31.27901733         8615.407     0.333
   2   2p1/2  1/2   1   2     -31.70201329        45067.668    -0.332
   2   2p3/2  3/2  -2   1     -31.27901731        25846.223     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107297       -21236.605    -1.000
   2   3s1/2  1/2  -1   2      -3.38107278        21236.605     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64830676        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830670         -989.980    -0.333
   2   3p1/2 -1/2   1   5      -1.69647650        -5193.188     0.333
   2   3p3/2  1/2  -2   6      -1.64830664          989.974     0.333
   2   3p1/2  1/2   1   2      -1.69647656         5193.194    -0.333
   2   3p3/2  3/2  -2   2      -1.64830658         2969.931     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    -392.04224719     -2023733.445    -0.991
   3   1s1/2  1/2  -1   1    -392.04224719      2023733.445     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782804      -180157.978    -0.998
   3   2s1/2  1/2  -1   2     -42.99782712       180157.983     0.998
                                                      0.005    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186268       -30276.050    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186244       -10092.029    -0.333
   3   2p1/2 -1/2   1   5     -36.12215337       -53013.379     0.332
   3   2p3/2  1/2  -2   2     -35.60186220        10092.005     0.333
   3   2p1/2  1/2   1   2     -36.12215360        53013.402    -0.332
   3   2p3/2  3/2  -2   1     -35.60186196        30276.051     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94301898       -25399.038    -1.000
   3   3s1/2  1/2  -1   2      -3.94301659        25399.037     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.02489494        -3601.918    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489416        -1200.678    -0.333
   3   3p1/2 -1/2   1   5      -2.08637870        -6326.651     0.333
   3   3p3/2  1/2  -2   2      -2.02489338         1200.601     0.333
   3   3p1/2  1/2   1   2      -2.08637948         6326.729    -0.333
   3   3p3/2  3/2  -2   2      -2.02489261         3601.917     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    -430.21097102     -2312160.710    -0.990
   4   1s1/2  1/2  -1   1    -430.21097099      2312160.710     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05588397      -209109.673    -0.998
   4   2s1/2  1/2  -1   2     -48.05587926       209109.699     0.998
                                                      0.026    -0.000

   4   2p3/2 -3/2  -2   9     -40.11054488       -35186.671    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054366       -11728.948    -0.333
   4   2p1/2 -1/2   1   5     -40.74413812       -61883.291     0.332
   4   2p3/2  1/2  -2   6     -40.11054243        11728.834     0.333
   4   2p1/2  1/2   1   2     -40.74413933        61883.401    -0.332
   4   2p3/2  3/2  -2   2     -40.11054120        35186.676     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49480724       -29945.309    -1.000
   4   3s1/2  1/2  -1   3      -4.49479618        29945.298     1.000
                                                     -0.011     0.000

   4   3p3/2 -3/2  -2  14      -2.38752080        -4285.866    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751722        -1428.791    -0.333
   4   3p1/2 -1/2   1   5      -2.46425398        -7564.609     0.333
   4   3p3/2  1/2  -2   3      -2.38751363         1428.452     0.333
   4   3p1/2  1/2   1   3      -2.46425759         7564.950    -0.333
   4   3p3/2  3/2  -2   3      -2.38751004         4285.863     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    -109.39919108      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919110       345273.550     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933978       -23344.557    -1.000
   5   2s1/2  1/2  -1   1      -6.75933979        23344.557     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019340        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019340        -1181.887    -0.333
   5   2p1/2 -1/2   1   6      -4.00253323        -6008.182     0.333
   5   2p3/2  1/2  -2   2      -3.97019340         1181.888     0.333
   5   2p1/2  1/2   1   2      -4.00253322         6008.181    -0.333
   5   2p3/2  3/2  -2   1      -3.97019341         3545.662     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    -355.63808273     -1761354.545    -0.992
   6   1s1/2  1/2  -1   1    -355.63808273      1761354.545     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981434      -154129.236    -0.999
   6   2s1/2  1/2  -1   1     -38.14981442       154129.235     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28254570       -25846.147    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254572        -8615.381    -0.333
   6   2p1/2 -1/2   1   6     -31.70554015       -45067.531     0.332
   6   2p3/2  1/2  -2   2     -31.28254574         8615.383     0.333
   6   2p1/2  1/2   1   2     -31.70554013        45067.529    -0.332
   6   2p3/2  3/2  -2   1     -31.28254576        25846.147     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374851       -21241.455    -1.000
   6   3s1/2  1/2  -1   2      -3.38374873        21241.455     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65073193        -2971.043    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073200         -990.344    -0.333
   6   3p1/2 -1/2   1   5      -1.69892462        -5195.091     0.333
   6   3p3/2  1/2  -2   6      -1.65073207          990.351     0.333
   6   3p1/2  1/2   1   2      -1.69892455         5195.084    -0.333
   6   3p3/2  3/2  -2   2      -1.65073213         2971.043     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   6    -392.04542616     -2023733.478    -0.991
   7   1s1/2  1/2  -1   1    -392.04542615      2023733.477     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00109547      -180158.001    -0.998
   7   2s1/2  1/2  -1   2     -43.00109608       180157.997     0.998
                                                     -0.003     0.000

   7   2p3/2 -3/2  -2   9     -35.60511923       -30276.032    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511939       -10092.003    -0.333
   7   2p1/2 -1/2   1   5     -36.12541029       -53013.363     0.332
   7   2p3/2  1/2  -2   2     -35.60511955        10092.018     0.333
   7   2p1/2  1/2   1   2     -36.12541013        53013.348    -0.332
   7   2p3/2  3/2  -2   1     -35.60511972        30276.031     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94569458       -25402.745    -1.000
   7   3s1/2  1/2  -1   2      -3.94569617        25402.746     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02739475        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739527        -1200.913    -0.333
   7   3p1/2 -1/2   1   5      -2.08889954        -6328.245     0.333
   7   3p3/2  1/2  -2   2      -2.02739579         1200.964     0.333
   7   3p1/2  1/2   1   2      -2.08889902         6328.193    -0.333
   7   3p3/2  3/2  -2   2      -2.02739631         3602.816     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    -430.21308223     -2312161.076    -0.990
   8   1s1/2  1/2  -1   1    -430.21308226      2312161.075     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05787316      -209109.872    -0.998
   8   2s1/2  1/2  -1   2     -48.05787876       209109.841     0.998
                                                     -0.031     0.000

   8   2p3/2 -3/2  -2   9     -40.11254318       -35186.717    -0.998
   8   2p3/2 -1/2  -2   3     -40.11254465       -11728.837    -0.333
   8   2p1/2 -1/2   1   5     -40.74614264       -61883.484     0.332
   8   2p3/2  1/2  -2   6     -40.11254611        11728.973     0.333
   8   2p1/2  1/2   1   2     -40.74614121        61883.353    -0.332
   8   2p3/2  3/2  -2   2     -40.11254757        35186.712     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49654478       -29947.295    -1.000
   8   3s1/2  1/2  -1   3      -4.49655792        29947.309     1.000
                                                      0.014    -0.000

   8   3p3/2 -3/2  -2  14      -2.38915878        -4286.391    -1.000
   8   3p3/2 -1/2  -2   3      -2.38916303        -1428.597    -0.333
   8   3p1/2 -1/2   1   5      -2.46591914        -7565.874     0.333
   8   3p3/2  1/2  -2   3      -2.38916729         1428.998     0.333
   8   3p1/2  1/2   1   3      -2.46591486         7565.470    -0.333
   8   3p3/2  3/2  -2   3      -2.38917154         4286.394     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.018
                                      (S)            -0.018
  *********************************************************


          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       -0.0318342667
                  INT       -0.0318342667     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000344
                  INT       -0.0000000344     RAT   0.9999999985
 IT   1  orbital  DNS        0.0000000010
                  INT        0.0000000010     RAT   1.0000000511
 IT   2  charge   DNS       -0.0392962505
                  INT       -0.0392962505     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001787
                  INT        0.0000001787     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000536
                  INT       -0.0000000536     RAT   1.0000000005
 IT   3  charge   DNS       -0.0197932740
                  INT       -0.0197932740     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000018597
                  INT       -0.0000018597     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000632
                  INT        0.0000000632     RAT   0.9999999992
 IT   4  charge   DNS        0.0014221873
                  INT        0.0014221873     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000047563
                  INT       -0.0000047563     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000555
                  INT        0.0000000555     RAT   0.9999999993
 IT   5  charge   DNS       -0.0320007290
                  INT       -0.0320007290     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000102
                  INT       -0.0000000102     RAT   0.9999999983
 IT   5  orbital  DNS       -0.0000000007
                  INT       -0.0000000007     RAT   1.0000000684
 IT   6  charge   DNS       -0.0420107379
                  INT       -0.0420107379     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000003100
                  INT       -0.0000003100     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000386
                  INT        0.0000000386     RAT   1.0000000005
 IT   7  charge   DNS       -0.0251659105
                  INT       -0.0251659105     RAT   1.0000000000
 IT   7  spin     DNS        0.0000012655
                  INT        0.0000012655     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000569
                  INT       -0.0000000569     RAT   0.9999999999
 IT   8  charge   DNS       -0.0039389496
                  INT       -0.0039389496     RAT   1.0000000000
 IT   8  spin     DNS        0.0000052791
                  INT        0.0000052791     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000000984
                  INT       -0.0000000984     RAT   0.9999999998

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999227
 <SCF>:     TOTDOSEF    33.7342941304  TOTDOSEFX   33.7342941304

 <CHRDNS>:  TOTNOS       8.9999999227  DQ          -0.0000000773
 <CHRDNS>:  TOTDOS      33.7342941304  TOTDOSX     33.7342941304


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

 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    0.69784424


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28203271 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7370   0.6866   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0004  -0.0000   0.00002 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0004  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.19093386 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.5968   0.7500   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6439   3.5881   -0.0004  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3968   0.0639    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0004  -0.0000   0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.83924426 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.02
  p    2.5595   0.7869   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.9872   4.6037    0.0002  -0.0002  -0.00005  0.00000     0.00 cor    0.02
  f    0.3813   0.0610    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846    0.0002  -0.0002  -0.00005  0.00000    -0.01 v+c    0.01
 E_band         3.48417447 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27901993 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.6450   0.6959    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0003   0.0000  -0.00001  0.00000     0.00 cor   -0.00
  f    0.4141   0.0674   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0003   0.0000  -0.00001  0.00000     0.00 v+c    0.00
 E_band         2.18370654 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.5155   0.7582    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.4383   3.5874    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3975   0.0643   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0004   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.83086693 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.4850   0.7937    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0002   0.0002   0.00007 -0.00000    -0.00 cor   -0.02
  f    0.3819   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0002   0.0002   0.00007 -0.00000     0.01 v+c   -0.01
 E_band         3.47789036 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0000           -0.00000
 E_band         4.89185332 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384393967408     
 <SCF>:   QEL    21.910820561578415     
 <SCF>:   QEL    23.004044537520738     
 <SCF>:   QEL    24.084588059059811     
 <SCF>:   QEL    12.994824185331932     
 <SCF>:   QEL    21.917050952825832     
 <SCF>:   QEL    23.009827369775167     
 <SCF>:   QEL    24.090486866679960     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459   0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983  -0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.1893D-07     B =  5.8257D-08
     rms-error for type  2:  V =  1.4378D-07     B =  2.3748D-07
     rms-error for type  3:  V =  1.6464D-07     B =  9.2902D-08
     rms-error for type  4:  V =  2.4840D-07     B =  1.0497D-06
     rms-error for type  5:  V =  1.1169D-07     B =  8.0910D-08
     rms-error for type  6:  V =  8.4660D-08     B =  3.8581D-07
     rms-error for type  7:  V =  7.2082D-08     B =  2.6767D-07
     rms-error for type  8:  V =  1.6631D-07     B =  8.8545D-07
     iter. 100     average:  V =  2.4840D-07     B =  1.0497D-06

     execution time for last iteration        11.114 sec


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


 *******************************************************************************
 100 ERR 0.248E-06 0.105E-05 EF  0.69784  0.00000 D  33.734 M   0.0000  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634817     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146255     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702013
          Ti     2  22   2  p  3/2     -31.279017     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042247     2     2    core     -
          V      3  23   2  s  1/2     -42.997828     2     4    core     -
          V      3  23   2  p  1/2     -36.122153
          V      3  23   2  p  3/2     -35.601862     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210971     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055882     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744139
          Cr     4  24   2  p  3/2     -40.110543     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638083     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149814     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705540
          Ti     6  22   2  p  3/2     -31.282546     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045426     2     2    core     -
          V      7  23   2  s  1/2     -43.001096     2     4    core     -
          V      7  23   2  p  1/2     -36.125410
          V      7  23   2  p  3/2     -35.605119     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027396     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213082     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057876     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746142
          Cr     8  24   2  p  3/2     -40.112545     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593521      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593519       345273.056     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692399       -23342.782    -1.000
   1   2s1/2  1/2  -1   1      -6.75692397        23342.782     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96775376        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775376        -1181.746    -0.333
   1   2p1/2 -1/2   1   6      -4.00008940        -6007.469     0.333
   1   2p3/2  1/2  -2   2      -3.96775375         1181.745     0.333
   1   2p1/2  1/2   1   2      -4.00008941         6007.470    -0.333
   1   2p3/2  3/2  -2   1      -3.96775374         3545.237     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    -355.63481655     -1761354.782    -0.992
   2   1s1/2  1/2  -1   1    -355.63481655      1761354.782     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14625545      -154129.380    -0.999
   2   2s1/2  1/2  -1   1     -38.14625537       154129.381     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901736       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901735        -8615.409    -0.333
   2   2p1/2 -1/2   1   6     -31.70201327       -45067.666     0.332
   2   2p3/2  1/2  -2   2     -31.27901733         8615.407     0.333
   2   2p1/2  1/2   1   2     -31.70201329        45067.668    -0.332
   2   2p3/2  3/2  -2   1     -31.27901731        25846.223     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107297       -21236.605    -1.000
   2   3s1/2  1/2  -1   2      -3.38107278        21236.605     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64830676        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830670         -989.980    -0.333
   2   3p1/2 -1/2   1   5      -1.69647650        -5193.188     0.333
   2   3p3/2  1/2  -2   6      -1.64830664          989.974     0.333
   2   3p1/2  1/2   1   2      -1.69647656         5193.194    -0.333
   2   3p3/2  3/2  -2   2      -1.64830658         2969.931     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    -392.04224719     -2023733.445    -0.991
   3   1s1/2  1/2  -1   1    -392.04224719      2023733.445     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782804      -180157.978    -0.998
   3   2s1/2  1/2  -1   2     -42.99782712       180157.983     0.998
                                                      0.005    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186268       -30276.050    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186244       -10092.029    -0.333
   3   2p1/2 -1/2   1   5     -36.12215336       -53013.379     0.332
   3   2p3/2  1/2  -2   2     -35.60186220        10092.005     0.333
   3   2p1/2  1/2   1   2     -36.12215360        53013.402    -0.332
   3   2p3/2  3/2  -2   1     -35.60186195        30276.051     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94301898       -25399.038    -1.000
   3   3s1/2  1/2  -1   2      -3.94301660        25399.037     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.02489493        -3601.918    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489416        -1200.677    -0.333
   3   3p1/2 -1/2   1   5      -2.08637870        -6326.652     0.333
   3   3p3/2  1/2  -2   2      -2.02489338         1200.601     0.333
   3   3p1/2  1/2   1   2      -2.08637948         6326.729    -0.333
   3   3p3/2  3/2  -2   2      -2.02489261         3601.917     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    -430.21097101     -2312160.710    -0.990
   4   1s1/2  1/2  -1   1    -430.21097098      2312160.710     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05588396      -209109.673    -0.998
   4   2s1/2  1/2  -1   2     -48.05587926       209109.699     0.998
                                                      0.026    -0.000

   4   2p3/2 -3/2  -2   9     -40.11054487       -35186.671    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054365       -11728.948    -0.333
   4   2p1/2 -1/2   1   5     -40.74413812       -61883.291     0.332
   4   2p3/2  1/2  -2   6     -40.11054242        11728.834     0.333
   4   2p1/2  1/2   1   2     -40.74413932        61883.400    -0.332
   4   2p3/2  3/2  -2   2     -40.11054119        35186.676     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49480723       -29945.309    -1.000
   4   3s1/2  1/2  -1   3      -4.49479619        29945.298     1.000
                                                     -0.011     0.000

   4   3p3/2 -3/2  -2  14      -2.38752079        -4285.866    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751721        -1428.790    -0.333
   4   3p1/2 -1/2   1   5      -2.46425399        -7564.610     0.333
   4   3p3/2  1/2  -2   3      -2.38751363         1428.453     0.333
   4   3p1/2  1/2   1   3      -2.46425758         7564.950    -0.333
   4   3p3/2  3/2  -2   3      -2.38751005         4285.863     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    -109.39919108      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919109       345273.550     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933977       -23344.556    -1.000
   5   2s1/2  1/2  -1   1      -6.75933979        23344.557     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019339        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019340        -1181.887    -0.333
   5   2p1/2 -1/2   1   6      -4.00253322        -6008.182     0.333
   5   2p3/2  1/2  -2   2      -3.97019340         1181.888     0.333
   5   2p1/2  1/2   1   2      -4.00253322         6008.181    -0.333
   5   2p3/2  3/2  -2   1      -3.97019341         3545.662     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    -355.63808273     -1761354.545    -0.992
   6   1s1/2  1/2  -1   1    -355.63808272      1761354.545     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981433      -154129.236    -0.999
   6   2s1/2  1/2  -1   1     -38.14981441       154129.235     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28254570       -25846.147    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254572        -8615.381    -0.333
   6   2p1/2 -1/2   1   6     -31.70554015       -45067.531     0.332
   6   2p3/2  1/2  -2   2     -31.28254574         8615.383     0.333
   6   2p1/2  1/2   1   2     -31.70554013        45067.529    -0.332
   6   2p3/2  3/2  -2   1     -31.28254576        25846.147     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374851       -21241.455    -1.000
   6   3s1/2  1/2  -1   2      -3.38374872        21241.455     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65073193        -2971.043    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073200         -990.344    -0.333
   6   3p1/2 -1/2   1   5      -1.69892461        -5195.091     0.333
   6   3p3/2  1/2  -2   6      -1.65073206          990.351     0.333
   6   3p1/2  1/2   1   2      -1.69892454         5195.084    -0.333
   6   3p3/2  3/2  -2   2      -1.65073213         2971.043     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   6    -392.04542615     -2023733.478    -0.991
   7   1s1/2  1/2  -1   1    -392.04542615      2023733.477     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00109546      -180158.001    -0.998
   7   2s1/2  1/2  -1   2     -43.00109608       180157.997     0.998
                                                     -0.003     0.000

   7   2p3/2 -3/2  -2   9     -35.60511923       -30276.032    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511939       -10092.003    -0.333
   7   2p1/2 -1/2   1   5     -36.12541029       -53013.363     0.332
   7   2p3/2  1/2  -2   2     -35.60511955        10092.018     0.333
   7   2p1/2  1/2   1   2     -36.12541013        53013.347    -0.332
   7   2p3/2  3/2  -2   1     -35.60511971        30276.031     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94569458       -25402.745    -1.000
   7   3s1/2  1/2  -1   2      -3.94569617        25402.746     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02739475        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739527        -1200.913    -0.333
   7   3p1/2 -1/2   1   5      -2.08889954        -6328.245     0.333
   7   3p3/2  1/2  -2   2      -2.02739579         1200.964     0.333
   7   3p1/2  1/2   1   2      -2.08889902         6328.193    -0.333
   7   3p3/2  3/2  -2   2      -2.02739631         3602.816     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    -430.21308222     -2312161.076    -0.990
   8   1s1/2  1/2  -1   1    -430.21308225      2312161.075     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05787316      -209109.872    -0.998
   8   2s1/2  1/2  -1   2     -48.05787875       209109.841     0.998
                                                     -0.031     0.000

   8   2p3/2 -3/2  -2   9     -40.11254318       -35186.717    -0.998
   8   2p3/2 -1/2  -2   3     -40.11254464       -11728.837    -0.333
   8   2p1/2 -1/2   1   5     -40.74614263       -61883.483     0.332
   8   2p3/2  1/2  -2   6     -40.11254610        11728.973     0.333
   8   2p1/2  1/2   1   2     -40.74614120        61883.353    -0.332
   8   2p3/2  3/2  -2   2     -40.11254756        35186.712     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49654480       -29947.295    -1.000
   8   3s1/2  1/2  -1   3      -4.49655790        29947.308     1.000
                                                      0.014    -0.000

   8   3p3/2 -3/2  -2  14      -2.38915879        -4286.391    -1.000
   8   3p3/2 -1/2  -2   3      -2.38916304        -1428.597    -0.333
   8   3p1/2 -1/2   1   5      -2.46591913        -7565.874     0.333
   8   3p3/2  1/2  -2   3      -2.38916728         1428.998     0.333
   8   3p1/2  1/2   1   3      -2.46591487         7565.470    -0.333
   8   3p3/2  3/2  -2   3      -2.38917152         4286.394     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.018
                                      (S)            -0.018
  *********************************************************


          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       -0.0318342668
                  INT       -0.0318342668     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000343
                  INT       -0.0000000343     RAT   1.0000000004
 IT   1  orbital  DNS        0.0000000010
                  INT        0.0000000010     RAT   0.9999999980
 IT   2  charge   DNS       -0.0392962496
                  INT       -0.0392962496     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001784
                  INT        0.0000001784     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000535
                  INT       -0.0000000535     RAT   0.9999999998
 IT   3  charge   DNS       -0.0197932736
                  INT       -0.0197932736     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000018558
                  INT       -0.0000018558     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000630
                  INT        0.0000000630     RAT   1.0000000000
 IT   4  charge   DNS        0.0014221870
                  INT        0.0014221870     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000047459
                  INT       -0.0000047459     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000554
                  INT        0.0000000554     RAT   1.0000000001
 IT   5  charge   DNS       -0.0320007291
                  INT       -0.0320007291     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000102
                  INT       -0.0000000102     RAT   1.0000000008
 IT   5  orbital  DNS       -0.0000000007
                  INT       -0.0000000007     RAT   1.0000000086
 IT   6  charge   DNS       -0.0420107373
                  INT       -0.0420107373     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000003101
                  INT       -0.0000003101     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000385
                  INT        0.0000000385     RAT   0.9999999998
 IT   7  charge   DNS       -0.0251659102
                  INT       -0.0251659102     RAT   1.0000000000
 IT   7  spin     DNS        0.0000012651
                  INT        0.0000012651     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000569
                  INT       -0.0000000569     RAT   0.9999999991
 IT   8  charge   DNS       -0.0039389499
                  INT       -0.0039389499     RAT   1.0000000000
 IT   8  spin     DNS        0.0000052661
                  INT        0.0000052661     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000000982
                  INT       -0.0000000982     RAT   0.9999999999

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999798
 <SCF>:     TOTDOSEF    33.7342935358  TOTDOSEFX   33.7342935358

 <CHRDNS>:  TOTNOS       8.9999999798  DQ          -0.0000000202
 <CHRDNS>:  TOTDOS      33.7342935358  TOTDOSX     33.7342935358


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

 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    0.69784424


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28203272 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7370   0.6866   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0004  -0.0000   0.00002 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0004  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.19093386 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.5968   0.7500   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6439   3.5881   -0.0004  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3968   0.0639    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0004  -0.0000   0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.83924426 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.02
  p    2.5595   0.7869   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.9872   4.6037    0.0002  -0.0002  -0.00005  0.00000     0.00 cor    0.02
  f    0.3813   0.0610    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846    0.0002  -0.0002  -0.00005  0.00000    -0.01 v+c    0.01
 E_band         3.48417447 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27901993 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.6450   0.6959    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0003   0.0000  -0.00001  0.00000     0.00 cor   -0.00
  f    0.4141   0.0674   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0003   0.0000  -0.00001  0.00000     0.00 v+c    0.00
 E_band         2.18370654 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.5155   0.7582    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.4383   3.5874    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3975   0.0643   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0004   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.83086693 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.4850   0.7937    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0002   0.0002   0.00007 -0.00000    -0.00 cor   -0.02
  f    0.3819   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0002   0.0002   0.00007 -0.00000     0.01 v+c   -0.01
 E_band         3.47789036 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0000           -0.00000
 E_band         4.89185332 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384394959404     
 <SCF>:   QEL    21.910820557569512     
 <SCF>:   QEL    23.004044535613595     
 <SCF>:   QEL    24.084588065260213     
 <SCF>:   QEL    12.994824183845184     
 <SCF>:   QEL    21.917050948211230     
 <SCF>:   QEL    23.009827367262396     
 <SCF>:   QEL    24.090486873847041     

          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  12.98838  -0.01162  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918   0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459   0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.1458D-07     B =  5.7128D-08
     rms-error for type  2:  V =  9.1579D-08     B =  2.2938D-07
     rms-error for type  3:  V =  1.3164D-07     B =  9.2570D-08
     rms-error for type  4:  V =  1.7014D-07     B =  1.0433D-06
     rms-error for type  5:  V =  1.0743D-07     B =  8.1553D-08
     rms-error for type  6:  V =  4.8028D-08     B =  3.7066D-07
     rms-error for type  7:  V =  5.3626D-08     B =  2.5987D-07
     rms-error for type  8:  V =  7.5841D-08     B =  8.8518D-07
     iter. 101     average:  V =  1.7014D-07     B =  1.0433D-06

     execution time for last iteration        11.110 sec


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


 *******************************************************************************
 101 ERR 0.170E-06 0.104E-05 EF  0.69784  0.00000 D  33.734 M   0.0000  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634817     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146255     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702013
          Ti     2  22   2  p  3/2     -31.279017     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042247     2     2    core     -
          V      3  23   2  s  1/2     -42.997828     2     4    core     -
          V      3  23   2  p  1/2     -36.122153
          V      3  23   2  p  3/2     -35.601862     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210971     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055882     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744139
          Cr     4  24   2  p  3/2     -40.110543     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638083     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149814     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705540
          Ti     6  22   2  p  3/2     -31.282546     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045426     2     2    core     -
          V      7  23   2  s  1/2     -43.001096     2     4    core     -
          V      7  23   2  p  1/2     -36.125410
          V      7  23   2  p  3/2     -35.605119     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027396     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213082     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057876     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746142
          Cr     8  24   2  p  3/2     -40.112545     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593521      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593519       345273.056     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692399       -23342.782    -1.000
   1   2s1/2  1/2  -1   1      -6.75692397        23342.782     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96775376        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775376        -1181.746    -0.333
   1   2p1/2 -1/2   1   6      -4.00008941        -6007.469     0.333
   1   2p3/2  1/2  -2   2      -3.96775375         1181.745     0.333
   1   2p1/2  1/2   1   2      -4.00008941         6007.470    -0.333
   1   2p3/2  3/2  -2   1      -3.96775374         3545.237     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    -355.63481652     -1761354.782    -0.992
   2   1s1/2  1/2  -1   1    -355.63481652      1761354.782     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14625544      -154129.380    -0.999
   2   2s1/2  1/2  -1   1     -38.14625536       154129.381     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901735       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901733        -8615.409    -0.333
   2   2p1/2 -1/2   1   6     -31.70201326       -45067.666     0.332
   2   2p3/2  1/2  -2   2     -31.27901732         8615.407     0.333
   2   2p1/2  1/2   1   2     -31.70201328        45067.668    -0.332
   2   2p3/2  3/2  -2   1     -31.27901730        25846.223     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107297       -21236.605    -1.000
   2   3s1/2  1/2  -1   2      -3.38107278        21236.605     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64830676        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830670         -989.980    -0.333
   2   3p1/2 -1/2   1   5      -1.69647650        -5193.188     0.333
   2   3p3/2  1/2  -2   6      -1.64830664          989.974     0.333
   2   3p1/2  1/2   1   2      -1.69647656         5193.194    -0.333
   2   3p3/2  3/2  -2   2      -1.64830658         2969.931     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    -392.04224716     -2023733.445    -0.991
   3   1s1/2  1/2  -1   1    -392.04224716      2023733.445     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782803      -180157.978    -0.998
   3   2s1/2  1/2  -1   2     -42.99782712       180157.983     0.998
                                                      0.005    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186266       -30276.050    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186242       -10092.029    -0.333
   3   2p1/2 -1/2   1   5     -36.12215335       -53013.379     0.332
   3   2p3/2  1/2  -2   2     -35.60186218        10092.005     0.333
   3   2p1/2  1/2   1   2     -36.12215359        53013.401    -0.332
   3   2p3/2  3/2  -2   1     -35.60186194        30276.051     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94301897       -25399.038    -1.000
   3   3s1/2  1/2  -1   2      -3.94301661        25399.037     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.02489492        -3601.918    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489415        -1200.677    -0.333
   3   3p1/2 -1/2   1   5      -2.08637870        -6326.652     0.333
   3   3p3/2  1/2  -2   2      -2.02489339         1200.601     0.333
   3   3p1/2  1/2   1   2      -2.08637947         6326.728    -0.333
   3   3p3/2  3/2  -2   2      -2.02489262         3601.917     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (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    -430.21097094     -2312160.710    -0.990
   4   1s1/2  1/2  -1   1    -430.21097091      2312160.710     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05588392      -209109.673    -0.998
   4   2s1/2  1/2  -1   2     -48.05587925       209109.699     0.998
                                                      0.026    -0.000

   4   2p3/2 -3/2  -2   9     -40.11054484       -35186.671    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054361       -11728.948    -0.333
   4   2p1/2 -1/2   1   5     -40.74413809       -61883.291     0.332
   4   2p3/2  1/2  -2   6     -40.11054239        11728.834     0.333
   4   2p1/2  1/2   1   2     -40.74413928        61883.400    -0.332
   4   2p3/2  3/2  -2   2     -40.11054117        35186.676     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49480721       -29945.309    -1.000
   4   3s1/2  1/2  -1   3      -4.49479621        29945.298     1.000
                                                     -0.011     0.000

   4   3p3/2 -3/2  -2  14      -2.38752076        -4285.866    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751720        -1428.789    -0.333
   4   3p1/2 -1/2   1   5      -2.46425399        -7564.610     0.333
   4   3p3/2  1/2  -2   3      -2.38751364         1428.454     0.333
   4   3p1/2  1/2   1   3      -2.46425757         7564.949    -0.333
   4   3p3/2  3/2  -2   3      -2.38751008         4285.863     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    -109.39919108      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919109       345273.550     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75933977       -23344.556    -1.000
   5   2s1/2  1/2  -1   1      -6.75933979        23344.557     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019339        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019340        -1181.887    -0.333
   5   2p1/2 -1/2   1   6      -4.00253322        -6008.182     0.333
   5   2p3/2  1/2  -2   2      -3.97019340         1181.888     0.333
   5   2p1/2  1/2   1   2      -4.00253322         6008.181    -0.333
   5   2p3/2  3/2  -2   1      -3.97019341         3545.662     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    -355.63808270     -1761354.545    -0.992
   6   1s1/2  1/2  -1   1    -355.63808269      1761354.545     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981433      -154129.236    -0.999
   6   2s1/2  1/2  -1   1     -38.14981440       154129.235     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28254569       -25846.147    -0.998
   6   2p3/2 -1/2  -2   3     -31.28254571        -8615.381    -0.333
   6   2p1/2 -1/2   1   6     -31.70554014       -45067.531     0.332
   6   2p3/2  1/2  -2   2     -31.28254573         8615.383     0.333
   6   2p1/2  1/2   1   2     -31.70554012        45067.529    -0.332
   6   2p3/2  3/2  -2   1     -31.28254575        25846.147     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374852       -21241.455    -1.000
   6   3s1/2  1/2  -1   2      -3.38374872        21241.455     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65073193        -2971.043    -1.000
   6   3p3/2 -1/2  -2   3      -1.65073200         -990.344    -0.333
   6   3p1/2 -1/2   1   5      -1.69892461        -5195.091     0.333
   6   3p3/2  1/2  -2   6      -1.65073206          990.351     0.333
   6   3p1/2  1/2   1   2      -1.69892455         5195.084    -0.333
   6   3p3/2  3/2  -2   2      -1.65073213         2971.043     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   6    -392.04542611     -2023733.478    -0.991
   7   1s1/2  1/2  -1   1    -392.04542611      2023733.477     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00109545      -180158.001    -0.998
   7   2s1/2  1/2  -1   2     -43.00109607       180157.997     0.998
                                                     -0.003     0.000

   7   2p3/2 -3/2  -2   9     -35.60511921       -30276.032    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511937       -10092.003    -0.333
   7   2p1/2 -1/2   1   5     -36.12541027       -53013.363     0.332
   7   2p3/2  1/2  -2   2     -35.60511954        10092.019     0.333
   7   2p1/2  1/2   1   2     -36.12541011        53013.347    -0.332
   7   2p3/2  3/2  -2   1     -35.60511970        30276.031     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94569456       -25402.745    -1.000
   7   3s1/2  1/2  -1   2      -3.94569619        25402.746     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02739474        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739527        -1200.913    -0.333
   7   3p1/2 -1/2   1   5      -2.08889954        -6328.245     0.333
   7   3p3/2  1/2  -2   2      -2.02739579         1200.965     0.333
   7   3p1/2  1/2   1   2      -2.08889901         6328.193    -0.333
   7   3p3/2  3/2  -2   2      -2.02739632         3602.816     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    -430.21308215     -2312161.076    -0.990
   8   1s1/2  1/2  -1   1    -430.21308218      2312161.075     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05787317      -209109.872    -0.998
   8   2s1/2  1/2  -1   2     -48.05787869       209109.841     0.998
                                                     -0.031     0.000

   8   2p3/2 -3/2  -2   9     -40.11254318       -35186.717    -0.998
   8   2p3/2 -1/2  -2   3     -40.11254462       -11728.838    -0.333
   8   2p1/2 -1/2   1   5     -40.74614259       -61883.483     0.332
   8   2p3/2  1/2  -2   6     -40.11254606        11728.972     0.333
   8   2p1/2  1/2   1   2     -40.74614118        61883.354    -0.332
   8   2p3/2  3/2  -2   2     -40.11254751        35186.712     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49654487       -29947.295    -1.000
   8   3s1/2  1/2  -1   3      -4.49655783        29947.308     1.000
                                                      0.013    -0.000

   8   3p3/2 -3/2  -2  14      -2.38915886        -4286.391    -1.000
   8   3p3/2 -1/2  -2   3      -2.38916306        -1428.600    -0.333
   8   3p1/2 -1/2   1   5      -2.46591911        -7565.871     0.333
   8   3p3/2  1/2  -2   3      -2.38916726         1428.995     0.333
   8   3p1/2  1/2   1   3      -2.46591489         7565.473    -0.333
   8   3p3/2  3/2  -2   3      -2.38917145         4286.394     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.018
                                      (S)            -0.018
  *********************************************************


          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       -0.0318342669
                  INT       -0.0318342669     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000338
                  INT       -0.0000000338     RAT   1.0000000005
 IT   1  orbital  DNS        0.0000000010
                  INT        0.0000000010     RAT   0.9999999722
 IT   2  charge   DNS       -0.0392962491
                  INT       -0.0392962491     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001786
                  INT        0.0000001786     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000529
                  INT       -0.0000000529     RAT   0.9999999995
 IT   3  charge   DNS       -0.0197932732
                  INT       -0.0197932732     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000018381
                  INT       -0.0000018381     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000626
                  INT        0.0000000626     RAT   0.9999999998
 IT   4  charge   DNS        0.0014221869
                  INT        0.0014221869     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000047140
                  INT       -0.0000047140     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000550
                  INT        0.0000000550     RAT   0.9999999987
 IT   5  charge   DNS       -0.0320007292
                  INT       -0.0320007292     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000098
                  INT       -0.0000000098     RAT   1.0000000023
 IT   5  orbital  DNS       -0.0000000007
                  INT       -0.0000000007     RAT   1.0000000775
 IT   6  charge   DNS       -0.0420107369
                  INT       -0.0420107369     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000003087
                  INT       -0.0000003087     RAT   1.0000000001
 IT   6  orbital  DNS        0.0000000386
                  INT        0.0000000386     RAT   0.9999999998
 IT   7  charge   DNS       -0.0251659101
                  INT       -0.0251659101     RAT   1.0000000000
 IT   7  spin     DNS        0.0000012671
                  INT        0.0000012671     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000569
                  INT       -0.0000000569     RAT   0.9999999996
 IT   8  charge   DNS       -0.0039389500
                  INT       -0.0039389500     RAT   1.0000000000
 IT   8  spin     DNS        0.0000052197
                  INT        0.0000052197     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000000973
                  INT       -0.0000000973     RAT   0.9999999995

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000160
 <SCF>:     TOTDOSEF    33.7342932326  TOTDOSEFX   33.7342932326

 <CHRDNS>:  TOTNOS       9.0000000160  DQ           0.0000000160
 <CHRDNS>:  TOTDOS      33.7342932326  TOTDOSX     33.7342932326


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

 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    0.69784424


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7508   1.5391   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28203272 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7370   0.6866   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0004  -0.0000   0.00002 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0004  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.19093386 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.5968   0.7500   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6439   3.5881   -0.0004  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3968   0.0639    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0004  -0.0000   0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.83924426 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.02
  p    2.5595   0.7869   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.9872   4.6037    0.0002  -0.0001  -0.00005  0.00000     0.00 cor    0.02
  f    0.3813   0.0610    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846    0.0002  -0.0002  -0.00005  0.00000    -0.01 v+c    0.01
 E_band         3.48417447 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27901993 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.6450   0.6959    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   14.5034   2.5954    0.0003   0.0000  -0.00001  0.00000     0.00 cor   -0.00
  f    0.4141   0.0674   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0003   0.0000  -0.00001  0.00000     0.00 v+c    0.00
 E_band         2.18370654 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.5155   0.7582    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.4383   3.5874    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3975   0.0643   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0004   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.83086693 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.4850   0.7937    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0002   0.0002   0.00007 -0.00000    -0.00 cor   -0.02
  f    0.3819   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0002   0.0002   0.00007 -0.00000     0.01 v+c   -0.01
 E_band         3.47789036 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0000           -0.00000
 E_band         4.89185332 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384396435659     
 <SCF>:   QEL    21.910820556949584     
 <SCF>:   QEL    23.004044534892952     
 <SCF>:   QEL    24.084588069046045     
 <SCF>:   QEL    12.994824181498966     
 <SCF>:   QEL    21.917050947631811     
 <SCF>:   QEL    23.009827364897738     
 <SCF>:   QEL    24.090486874835253     

          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  12.98838  -0.01162  -0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459   0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518  -0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295  -0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049  -0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  8.7266D-08     B =  5.2309D-08
     rms-error for type  2:  V =  6.7559D-08     B =  2.0197D-07
     rms-error for type  3:  V =  1.0132D-07     B =  9.0394D-08
     rms-error for type  4:  V =  1.3246D-07     B =  1.0146D-06
     rms-error for type  5:  V =  8.7959D-08     B =  7.8480D-08
     rms-error for type  6:  V =  4.2524D-08     B =  3.2363D-07
     rms-error for type  7:  V =  3.8119D-08     B =  2.3359D-07
     rms-error for type  8:  V =  5.2859D-08     B =  8.8973D-07
     iter. 102     average:  V =  1.3246D-07     B =  1.0146D-06

     execution time for last iteration        11.114 sec


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


 *******************************************************************************
 102 ERR 0.132E-06 0.101E-05 EF  0.69784 -0.00000 D  33.734 M   0.0000  -0.0000
     ETOT      -3090.29818139    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  =  -1.648

          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    -109.395935     2     2    core     -
          Al     1  13   2  s  1/2      -6.756924     2     4    core     -
          Al     1  13   2  p  1/2      -4.000089
          Al     1  13   2  p  3/2      -3.967754     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634816     2     2    core     -
          Ti     2  22   2  s  1/2     -38.146255     2     4    core     -
          Ti     2  22   2  p  1/2     -31.702013
          Ti     2  22   2  p  3/2     -31.279017     6    10    core     -
          Ti     2  22   3  s  1/2      -3.381073     2    12    core     -
          Ti     2  22   3  p  1/2      -1.696477
          Ti     2  22   3  p  3/2      -1.648307     6    18    core     -

          V      3  23   1  s  1/2    -392.042247     2     2    core     -
          V      3  23   2  s  1/2     -42.997827     2     4    core     -
          V      3  23   2  p  1/2     -36.122153
          V      3  23   2  p  3/2     -35.601862     6    10    core     -
          V      3  23   3  s  1/2      -3.943018     2    12    core     -
          V      3  23   3  p  1/2      -2.086379
          V      3  23   3  p  3/2      -2.024894     6    18    core     -

          Cr     4  24   1  s  1/2    -430.210970     2     2    core     -
          Cr     4  24   2  s  1/2     -48.055881     2     4    core     -
          Cr     4  24   2  p  1/2     -40.744138
          Cr     4  24   2  p  3/2     -40.110543     6    10    core     -
          Cr     4  24   3  s  1/2      -4.494802     2    12    core     -
          Cr     4  24   3  p  1/2      -2.464256
          Cr     4  24   3  p  3/2      -2.387515     6    18    core     -

          Al     5  13   1  s  1/2    -109.399191     2     2    core     -
          Al     5  13   2  s  1/2      -6.759340     2     4    core     -
          Al     5  13   2  p  1/2      -4.002533
          Al     5  13   2  p  3/2      -3.970193     6    10    core     -

          Ti     6  22   1  s  1/2    -355.638082     2     2    core     -
          Ti     6  22   2  s  1/2     -38.149814     2     4    core     -
          Ti     6  22   2  p  1/2     -31.705540
          Ti     6  22   2  p  3/2     -31.282546     6    10    core     -
          Ti     6  22   3  s  1/2      -3.383749     2    12    core     -
          Ti     6  22   3  p  1/2      -1.698925
          Ti     6  22   3  p  3/2      -1.650732     6    18    core     -

          V      7  23   1  s  1/2    -392.045426     2     2    core     -
          V      7  23   2  s  1/2     -43.001096     2     4    core     -
          V      7  23   2  p  1/2     -36.125410
          V      7  23   2  p  3/2     -35.605119     6    10    core     -
          V      7  23   3  s  1/2      -3.945695     2    12    core     -
          V      7  23   3  p  1/2      -2.088899
          V      7  23   3  p  3/2      -2.027396     6    18    core     -

          Cr     8  24   1  s  1/2    -430.213082     2     2    core     -
          Cr     8  24   2  s  1/2     -48.057876     2     4    core     -
          Cr     8  24   2  p  1/2     -40.746142
          Cr     8  24   2  p  3/2     -40.112545     6    10    core     -
          Cr     8  24   3  s  1/2      -4.496551     2    12    core     -
          Cr     8  24   3  p  1/2      -2.465917
          Cr     8  24   3  p  3/2      -2.389165     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    -109.39593521      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593519       345273.056     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692399       -23342.782    -1.000
   1   2s1/2  1/2  -1   1      -6.75692398        23342.782     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96775377        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775376        -1181.746    -0.333
   1   2p1/2 -1/2   1   6      -4.00008941        -6007.469     0.333
   1   2p3/2  1/2  -2   2      -3.96775375         1181.745     0.333
   1   2p1/2  1/2   1   2      -4.00008942         6007.470    -0.333
   1   2p3/2  3/2  -2   1      -3.96775375         3545.237     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    -355.63481628     -1761354.782    -0.992
   2   1s1/2  1/2  -1   1    -355.63481629      1761354.782     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14625536      -154129.380    -0.999
   2   2s1/2  1/2  -1   1     -38.14625529       154129.380     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901726       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27901724        -8615.409    -0.333
   2   2p1/2 -1/2   1   6     -31.70201316       -45067.666     0.332
   2   2p3/2  1/2  -2   2     -31.27901722         8615.407     0.333
   2   2p1/2  1/2   1   2     -31.70201318        45067.668    -0.332
   2   2p3/2  3/2  -2   1     -31.27901720        25846.223     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38107296       -21236.605    -1.000
   2   3s1/2  1/2  -1   2      -3.38107278        21236.605     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64830676        -2969.931    -1.000
   2   3p3/2 -1/2  -2   3      -1.64830670         -989.980    -0.333
   2   3p1/2 -1/2   1   5      -1.69647649        -5193.188     0.333
   2   3p3/2  1/2  -2   6      -1.64830664          989.974     0.333
   2   3p1/2  1/2   1   2      -1.69647655         5193.194    -0.333
   2   3p3/2  3/2  -2   2      -1.64830658         2969.931     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    -392.04224689     -2023733.445    -0.991
   3   1s1/2  1/2  -1   1    -392.04224689      2023733.445     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782790      -180157.977    -0.998
   3   2s1/2  1/2  -1   2     -42.99782706       180157.982     0.998
                                                      0.005    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186252       -30276.050    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186230       -10092.028    -0.333
   3   2p1/2 -1/2   1   5     -36.12215325       -53013.380     0.332
   3   2p3/2  1/2  -2   2     -35.60186208        10092.006     0.333
   3   2p1/2  1/2   1   2     -36.12215346        53013.400    -0.332
   3   2p3/2  3/2  -2   1     -35.60186186        30276.051     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94301887       -25399.038    -1.000
   3   3s1/2  1/2  -1   2      -3.94301669        25399.037     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.02489483        -3601.918    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489412        -1200.674    -0.333
   3   3p1/2 -1/2   1   5      -2.08637873        -6326.655     0.333
   3   3p3/2  1/2  -2   2      -2.02489341         1200.604     0.333
   3   3p1/2  1/2   1   2      -2.08637944         6326.725    -0.333
   3   3p3/2  3/2  -2   2      -2.02489270         3601.917     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    -430.21097044     -2312160.709    -0.990
   4   1s1/2  1/2  -1   1    -430.21097042      2312160.710     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05588366      -209109.673    -0.998
   4   2s1/2  1/2  -1   2     -48.05587915       209109.698     0.998
                                                      0.025    -0.000

   4   2p3/2 -3/2  -2   9     -40.11054456       -35186.671    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054338       -11728.946    -0.333
   4   2p1/2 -1/2   1   5     -40.74413789       -61883.293     0.332
   4   2p3/2  1/2  -2   6     -40.11054220        11728.836     0.333
   4   2p1/2  1/2   1   2     -40.74413905        61883.398    -0.332
   4   2p3/2  3/2  -2   2     -40.11054102        35186.675     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49480701       -29945.309    -1.000
   4   3s1/2  1/2  -1   3      -4.49479640        29945.298     1.000
                                                     -0.011     0.000

   4   3p3/2 -3/2  -2  14      -2.38752057        -4285.866    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751713        -1428.783    -0.333
   4   3p1/2 -1/2   1   5      -2.46425405        -7564.616     0.333
   4   3p3/2  1/2  -2   3      -2.38751370         1428.460     0.333
   4   3p1/2  1/2   1   3      -2.46425750         7564.943    -0.333
   4   3p3/2  3/2  -2   3      -2.38751026         4285.863     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    -109.39919107      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919108       345273.550     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.75933977       -23344.556    -1.000
   5   2s1/2  1/2  -1   1      -6.75933978        23344.556     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019339        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019339        -1181.887    -0.333
   5   2p1/2 -1/2   1   6      -4.00253322        -6008.182     0.333
   5   2p3/2  1/2  -2   2      -3.97019340         1181.888     0.333
   5   2p1/2  1/2   1   2      -4.00253321         6008.181    -0.333
   5   2p3/2  3/2  -2   1      -3.97019340         3545.662     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    -355.63808246     -1761354.545    -0.992
   6   1s1/2  1/2  -1   1    -355.63808246      1761354.545     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981426      -154129.236    -0.999
   6   2s1/2  1/2  -1   1     -38.14981430       154129.235     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28254561       -25846.147    -0.998
   6   2p3/2 -1/2  -2   1     -31.28254562        -8615.382    -0.333
   6   2p1/2 -1/2   1   4     -31.70554004       -45067.530     0.332
   6   2p3/2  1/2  -2   1     -31.28254563         8615.382     0.333
   6   2p1/2  1/2   1   1     -31.70554003        45067.530    -0.332
   6   2p3/2  3/2  -2   1     -31.28254564        25846.147     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38374856       -21241.455    -1.000
   6   3s1/2  1/2  -1   2      -3.38374867        21241.455     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65073197        -2971.043    -1.000
   6   3p3/2 -1/2  -2   2      -1.65073201         -990.348    -0.333
   6   3p1/2 -1/2   1   4      -1.69892459        -5195.087     0.333
   6   3p3/2  1/2  -2   2      -1.65073204          990.348     0.333
   6   3p1/2  1/2   1   2      -1.69892456         5195.087    -0.333
   6   3p3/2  3/2  -2   2      -1.65073208         2971.043     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:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04542585     -2023733.477    -0.991
   7   1s1/2  1/2  -1   1    -392.04542585      2023733.477     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00109531      -180158.001    -0.998
   7   2s1/2  1/2  -1   2     -43.00109602       180157.997     0.998
                                                     -0.004     0.000

   7   2p3/2 -3/2  -2   9     -35.60511906       -30276.032    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511925       -10092.002    -0.333
   7   2p1/2 -1/2   1   5     -36.12541017       -53013.364     0.332
   7   2p3/2  1/2  -2   2     -35.60511944        10092.020     0.333
   7   2p1/2  1/2   1   2     -36.12540999        53013.346    -0.332
   7   2p3/2  3/2  -2   1     -35.60511962        30276.031     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94569445       -25402.745    -1.000
   7   3s1/2  1/2  -1   2      -3.94569629        25402.746     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02739463        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739523        -1200.909    -0.333
   7   3p1/2 -1/2   1   5      -2.08889957        -6328.249     0.333
   7   3p3/2  1/2  -2   2      -2.02739582         1200.968     0.333
   7   3p1/2  1/2   1   2      -2.08889898         6328.189    -0.333
   7   3p3/2  3/2  -2   2      -2.02739642         3602.816     1.000
                                                      0.000    -0.000

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


          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    -430.21308166     -2312161.075    -0.990
   8   1s1/2  1/2  -1   1    -430.21308169      2312161.075     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05787323      -209109.870    -0.998
   8   2s1/2  1/2  -1   2     -48.05787828       209109.842     0.998
                                                     -0.028     0.000

   8   2p3/2 -3/2  -2   9     -40.11254315       -35186.717    -0.998
   8   2p3/2 -1/2  -2   3     -40.11254447       -11728.843    -0.333
   8   2p1/2 -1/2   1   5     -40.74614232       -61883.477     0.332
   8   2p3/2  1/2  -2   6     -40.11254579        11728.966     0.333
   8   2p1/2  1/2   1   2     -40.74614103        61883.359    -0.332
   8   2p3/2  3/2  -2   2     -40.11254711        35186.712     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49654542       -29947.295    -1.000
   8   3s1/2  1/2  -1   3      -4.49655726        29947.308     1.000
                                                      0.012    -0.000

   8   3p3/2 -3/2  -2  14      -2.38915939        -4286.391    -1.000
   8   3p3/2 -1/2  -2   3      -2.38916323        -1428.617    -0.333
   8   3p1/2 -1/2   1   5      -2.46591892        -7565.854     0.333
   8   3p3/2  1/2  -2   3      -2.38916707         1428.978     0.333
   8   3p1/2  1/2   1   3      -2.46591506         7565.490    -0.333
   8   3p3/2  3/2  -2   3      -2.38917091         4286.394     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       -0.0318342671
                  INT       -0.0318342671     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000295
                  INT       -0.0000000295     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000011
                  INT        0.0000000011     RAT   0.9999999761
 IT   2  charge   DNS       -0.0392962485
                  INT       -0.0392962485     RAT   1.0000000000
 IT   2  spin     DNS        0.0000001807
                  INT        0.0000001807     RAT   0.9999999999
 IT   2  orbital  DNS       -0.0000000486
                  INT       -0.0000000486     RAT   1.0000000000
 IT   3  charge   DNS       -0.0197932729
                  INT       -0.0197932729     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000017001
                  INT       -0.0000017001     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000589
                  INT        0.0000000589     RAT   0.9999999999
 IT   4  charge   DNS        0.0014221869
                  INT        0.0014221869     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000044694
                  INT       -0.0000044694     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000519
                  INT        0.0000000519     RAT   1.0000000012
 IT   5  charge   DNS       -0.0320007293
                  INT       -0.0320007293     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000000066
                  INT       -0.0000000066     RAT   0.9999999995
 IT   5  orbital  DNS       -0.0000000006
                  INT       -0.0000000006     RAT   0.9999999569
 IT   6  charge   DNS       -0.0420107366
                  INT       -0.0420107366     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000002979
                  INT       -0.0000002979     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000000388
                  INT        0.0000000388     RAT   0.9999999999
 IT   7  charge   DNS       -0.0251659099
                  INT       -0.0251659099     RAT   1.0000000000
 IT   7  spin     DNS        0.0000012852
                  INT        0.0000012852     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000000568
                  INT       -0.0000000568     RAT   0.9999999998
 IT   8  charge   DNS       -0.0039389500
                  INT       -0.0039389500     RAT   1.0000000000
 IT   8  spin     DNS        0.0000048604
                  INT        0.0000048604     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0000000907
                  INT       -0.0000000907     RAT   1.0000000007

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000705
 <SCF>:     TOTDOSEF    33.7342928327  TOTDOSEFX   33.7342928327

 <CHRDNS>:  TOTNOS       9.0000000705  DQ           0.0000000705
 <CHRDNS>:  TOTDOS      33.7342928327  TOTDOSX     33.7342928327


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

 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    0.69784424


  33 E= 0.6978 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1949   1.0484   -0.0000  -0.0000   0.00000  0.00000    -0.00 s     -0.00
  p    1.7508   1.5391    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.8096   0.3404    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor   -0.00
  f    0.3863   0.0605    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   4.1415   2.9884    0.0000   0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28203271 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2280   0.5601   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.7370   0.6866   -0.0000   0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   15.2116   2.5969   -0.0003  -0.0000   0.00001 -0.00000    -0.00 cor    0.00
  f    0.4132   0.0671    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5897   3.9108   -0.0003  -0.0000   0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.19093385 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2243   0.6020   -0.0000  -0.0000   0.00000  0.00000    -0.00 s      0.00
  p    2.5968   0.7500   -0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   18.6439   3.5881   -0.0003  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3968   0.0639    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  21.8619   5.0040   -0.0004  -0.0000   0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.83924425 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2262   0.6330   -0.0000  -0.0000   0.00000  0.00000    -0.01 s      0.01
  p    2.5595   0.7869   -0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d   19.9872   4.6037    0.0002  -0.0001  -0.00005  0.00000     0.00 cor    0.01
  f    0.3813   0.0610    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  23.1543   6.0846    0.0002  -0.0001  -0.00005  0.00000    -0.01 v+c    0.01
 E_band         3.48417447 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   1.0469    0.0000   0.0000  -0.00000 -0.00000     0.00 s      0.00
  p    1.7381   1.5400    0.0000   0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    1.8834   0.3470   -0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3841   0.0609   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum   4.2169   2.9948   -0.0000  -0.0000   0.00000  0.00000     0.00 v+c    0.00
 E_band         1.27901992 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2354   0.5584    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.6450   0.6959    0.0000  -0.0000  -0.00000  0.00000     0.00 ns    -0.00
  d   14.5034   2.5954    0.0003   0.0000  -0.00001  0.00000     0.00 cor   -0.00
  f    0.4141   0.0674   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.7979   3.9171    0.0003  -0.0000  -0.00001  0.00000     0.00 v+c    0.00
 E_band         2.18370653 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2330   0.6000    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    2.5155   0.7582    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d   18.4383   3.5874    0.0003   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3975   0.0643   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  21.5843   5.0098    0.0004   0.0000  -0.00001 -0.00000     0.00 v+c   -0.00
 E_band         2.83086692 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6978 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2359   0.6304    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    2.4850   0.7937    0.0000   0.0000  -0.00000  0.00000    -0.00 ns     0.00
  d   20.5776   4.6051   -0.0001   0.0002   0.00006 -0.00000    -0.00 cor   -0.02
  f    0.3819   0.0614   -0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  23.6803   6.0905   -0.0001   0.0002   0.00006 -0.00000     0.01 v+c   -0.01
 E_band         3.47789036 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.7343   9.0000             0.0000           -0.00000
 E_band         4.89185330 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.988384402750762     
 <SCF>:   QEL    21.910820552881535     
 <SCF>:   QEL    23.004044532293879     
 <SCF>:   QEL    24.084588079801133     
 <SCF>:   QEL    12.994824167435528     
 <SCF>:   QEL    21.917050939159406     
 <SCF>:   QEL    23.009827363773180     
 <SCF>:   QEL    24.090486886425889     

          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  12.98838  -0.01162   0.00000    1  -0.00114   0.00080
       2   721  22  21.91082  -0.08918  -0.00000    1  -0.00114   0.00080
       3   721  23  23.00404   0.00404  -0.00000    1  -0.00114   0.00080
       4   721  24  24.08459   0.08459   0.00000    1  -0.00114   0.00080
       5   721  13  12.99482  -0.00518   0.00000    2   0.00114  -0.00080
       6   721  22  21.91705  -0.08295   0.00000    2   0.00114  -0.00080
       7   721  23  23.00983   0.00983   0.00000    2   0.00114  -0.00080
       8   721  24  24.09049   0.09049   0.00000    2   0.00114  -0.00080

     total energy       -3090.29818139

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750633
 *******************************************************************************

     rms-error for type  1:  V =  1.1589D-07     B =  1.6994D-08
     rms-error for type  2:  V =  5.0533D-08     B =  7.6072D-09
     rms-error for type  3:  V =  3.2362D-08     B =  1.4170D-07
     rms-error for type  4:  V =  7.1698D-08     B =  8.9367D-07
     rms-error for type  5:  V =  1.0704D-07     B =  9.4271D-08
     rms-error for type  6:  V =  5.1334D-08     B =  8.6755D-08
     rms-error for type  7:  V =  4.6123D-08     B =  7.4459D-08
     rms-error for type  8:  V =  1.2191D-07     B =  8.5952D-07
     iter. 103     average:  V =  1.2191D-07     B =  8.9367D-07

     execution time for last iteration        11.115 sec


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


 *******************************************************************************
 103 ERR 0.122E-06 0.894E-06 EF  0.69784 -0.00000 D  33.734 M   0.0000  -0.0000
     ETOT      -3090.29818139    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       1221.012 sec
                         WALL      1221.607 sec

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

          program stopped regularly via STOP_REGULAR

